2-Mercaptobenzothiazole

Details

• Internal ID: 1bd9a979-2b9f-47a1-ba72-36cd3807de48
• Taxonomy: Organoheterocyclic compounds > Benzothiazoles
• IUPAC Name: 3H-1,3-benzothiazole-2-thione
• InChI: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
• InChI Key: YXIWHUQXZSMYRE-UHFFFAOYSA-N
• Popularity: 2,512 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₅NS₂
• Molecular Weight: 167.30 g/mol
• Exact Mass: 166.98634151 g/mol
• Topological Polar Surface Area (TPSA): 69.40 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 149-30-4
• 2-Benzothiazolethiol
• Benzo[d]thiazole-2(3H)-thione
• Captax
• Benzothiazolethiol
• Benzo[d]thiazole-2-thiol
• MERCAPTOBENZOTHIAZOLE
• 1,3-Benzothiazole-2-thiol
• 2(3H)-Benzothiazolethione
• Dermacid
• Benzothiazole-2-thiol
• Sulfadene
• 118090-09-8
• 2-MBT
• Thiotax
• Kaptax
• Mertax
• Rokon
• Rotax
• Accelerator M
• Vulkacit M
• Ekagom G
• Accel M
• Mebetizole
• Mebithizol
• Kaptaks
• Nuodeb 84
• Soxinol M
• Vulkacit Mercapto
• Pneumax MBT
• 2-Mercaptobenzthiazole
• Royal MBT
• Mercaptobenzothiazol
• Mercaptobenzthiazole
• Vulkacit Mercapto/C
• 2-Mercptobenzothiazole
• Pennac mbt powder
• mebetizol
• Benzothiazole-2-thione
• 2-Benzothiazolinethione
• Nuodex 84
• Usaf gy-3
• Nocceler M
• Usaf xr-29
• MBT
• Benzothiazole, mercapto-
• 2-Benzothiazolyl mercaptan
• 2-Merkaptobenzotiazol
• 2-Merkaptobenzthiazol
• 1,3-Benzothiazol-2-yl hydrosulfide
• benzothiazolyl mercaptan
• AG 63
• Caswell No. 541
• 2-sulfanyl-1,3-benzothiazole
• Perkacit MBT
• CHEBI:34292
• 3H-1,3-benzothiazole-2-thione
• 2-Benzothiazolethiol(9CI)
• NCI-C56519
• Mercaptobenzothiazole (VAN)
• CCRIS 891
• DTXSID1020807
• HSDB 4025
• NSC 2041
• EINECS 205-736-8
• UNII-5RLR54Z22K
• Accelerator mercapto
• EPA Pesticide Chemical Code 051701
• 5RLR54Z22K
• AI3-00985
• 2-Mercaptobenzothioazole
• 2-mercapto-benzothiazole
• NSC-2041
• MFCD00005781
• 1,3-Benzothiazole-2-thione
• DTXCID90807
• 2-Sulphanyl-1,3-benzothiazole
• NSC2041
• EC 205-736-8
• 1,3-benzothiazole-2(3H)-thione
• 1,3-Benzothiazol-2-yl hydrosulphide
• NCGC00091643-07
• NCGC00091643-08
• Kaptax [Czech]
• 2-thiobenzothiazole
• 2(3H)-Benzothiazolethione, potassium salt
• C7H5NS2
• pennac mbt
• Thiot ax
• Sanceler M
• Wobezit M
• 2-MERCAPTOBENZOTHIAZOLE (IARC)
• 2-MERCAPTOBENZOTHIAZOLE [IARC]
• Nonflex NB
• captax, zinc salt
• CAS-149-30-4
• captax, sodium salt
• 2-Merkaptobenzthiazol [Czech]
• 2-Merkaptobenzotiazol [Polish]
• Vulkacit Mercapto/MG
• Aero Promoter 412
• captax, potassium salt
• 2-Sulfanylbenzothiazole
• 2-Mercapto benzothiazole
• Vulkafil ZN 94TT01
• captax, lead(+2) salt
• captax, cobalt(+2) salt
• captax, copper(+2) salt
• captax, silver(+1) salt
• captax, bismuth(+3) salt
• captax, mercury (+2) salt
• Drmacid
• MBT (vulcanization accelerator)
• Skin Balm
• MBT, captax
• 2-benzothiazolthiol
• mercapto-benzothiazole
• 2-Benzothiazolethione
• 2-mercaptobenzothiazol
• 2-mercapto-benzthiazole
• Spectrum_001669
• SpecPlus_000728
• 155-04-4
• Spectrum2_001666
• Spectrum3_001665
• Spectrum4_000628
• Spectrum5_001400
• 2(3H)-Benzothiazoletione
• Epitope ID:116044
• Benzothiazole, 2-mercapto-
• SCHEMBL23237
• BSPBio_003449
• KBioGR_001216
• KBioSS_002149
• Sulfodene Medication for Dogs
• BIDD:ER0373
• DivK1c_006824
• SPECTRUM1504225
• 2-MercaptobenzothiazoleDermacid
• SPBio_001851
• 2-Mercaptobenzothiazole, 97%
• CHEMBL111654
• 155-04-4 (zinc salt)
• WLN: T56 BN DSJ CSH
• Vulkacit M, vulkacit merkapto/c
• KBio1_001768
• KBio2_002149
• KBio2_004717
• KBio2_007285
• KBio3_002669
• 2-Mercaptobenzothiazole (2-MBT)
• 7778-70-3 (potassium salt)
• AMY23224
• MERCAPTOBENZOTHIAZOLE [HSDB]
• Tox21_113450
• Tox21_400016
• 2-MERCAPTOBENZOTHIAZOLE [MI]
• BDBM50444459
• c1019
• CCG-39092
• MERCAPTOBENZOTHIAZOLE [WHO-DD]
• AKOS000119128
• AKOS002337495
• 1,3-Benzothiazol-2-yl hydrosulfide #
• CS-W017829
• DB11496
• FS-1801
• HY-W017113
• 4162-43-0 (copper(+2) salt)
• BENZ-1,3-THIAZOLIDINE-2-THIONE
• NCGC00091643-01
• NCGC00091643-02
• NCGC00091643-04
• NCGC00091643-05
• NCGC00091643-06
• NCGC00091643-09
• NCGC00091643-10
• NCGC00091643-12
• AC-11606
• 2,3-DIHYDROBENZOTHIAZOLE-2-THIONE
• 2-MERCAPTOBENZOTHIAZOLE [GREEN BOOK]
• FT-0612758
• FT-0699702
• M0055
• M0247
• EN300-21479
• D70518
• F71266
• 2-Mercaptobenzothiazole, technical, >=90% (T)
• AB00053232-04
• A808877
• A927195
• AE-641/31369054
• Q904160
• Q-200294
• BRD-K55160477-001-02-1
• BRD-K55160477-001-03-9
• F3066-0005
• Z104499140
• XO9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.7682	76.82%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5998	59.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9583	95.83%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8342	83.42%
P-glycoprotein inhibitior	-	0.9888	98.88%
P-glycoprotein substrate	-	0.9624	96.24%
CYP3A4 substrate	-	0.7386	73.86%
CYP2C9 substrate	-	0.7768	77.68%
CYP2D6 substrate	-	0.7861	78.61%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.7431	74.31%
CYP2C19 inhibition	+	0.8847	88.47%
CYP2D6 inhibition	-	0.7381	73.81%
CYP1A2 inhibition	+	0.8964	89.64%
CYP2C8 inhibition	-	0.8509	85.09%
CYP inhibitory promiscuity	+	0.8487	84.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.4500	45.00%
Eye corrosion	-	0.9692	96.92%
Eye irritation	+	0.9644	96.44%
Skin irritation	+	0.7404	74.04%
Skin corrosion	-	0.8983	89.83%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5692	56.92%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.6245	62.45%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.7207	72.07%
Acute Oral Toxicity (c)	II	0.5372	53.72%
Estrogen receptor binding	-	0.7357	73.57%
Androgen receptor binding	-	0.5131	51.31%
Thyroid receptor binding	-	0.7297	72.97%
Glucocorticoid receptor binding	-	0.5950	59.50%
Aromatase binding	-	0.5105	51.05%
PPAR gamma	-	0.4935	49.35%
Honey bee toxicity	-	0.9287	92.87%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.8300	83.00%
Fish aquatic toxicity	+	0.8332	83.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.59%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.39%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.96%	85.30%
CHEMBL2581	P07339	Cathepsin D	84.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.80%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.60%	91.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.47%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.32%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.43%	93.40%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.85%	94.08%
CHEMBL2535	P11166	Glucose transporter	81.02%	98.75%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.27%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 697993
• LOTUS: LTS0155002
• wikiData: Q904160