PlantaeDB Logo
Login Sign-up

Thiram

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 24c79454-c76b-46ce-b316-5cbd8c95d6bd
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Thiuram disulfides
IUPAC Name dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate
SMILES (Canonical) CN(C)C(=S)SSC(=S)N(C)C
SMILES (Isomeric) CN(C)C(=S)SSC(=S)N(C)C
InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
InChI Key KUAZQDVKQLNFPE-UHFFFAOYSA-N
Popularity 2,655 references in papers

Physical and Chemical Properties

Top
Molecular Formula C6H12N2S4
Molecular Weight 240.40 g/mol
Exact Mass 239.98833309 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.06
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

Top
Tetramethylthiuram disulfide
137-26-8
Thiuram
Rezifilm
TMTD
Pomarsol
Thirame
Arasan
Fernasan
Nobecutan
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Thiram

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9653 96.53%
Caco-2 - 0.5273 52.73%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.4894 48.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9595 95.95%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9376 93.76%
P-glycoprotein inhibitior - 0.9650 96.50%
P-glycoprotein substrate - 0.9613 96.13%
CYP3A4 substrate - 0.6623 66.23%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.7618 76.18%
CYP3A4 inhibition + 0.7959 79.59%
CYP2C9 inhibition - 0.5293 52.93%
CYP2C19 inhibition - 0.5212 52.12%
CYP2D6 inhibition - 0.9276 92.76%
CYP1A2 inhibition - 0.5176 51.76%
CYP2C8 inhibition - 0.9972 99.72%
CYP inhibitory promiscuity - 0.6149 61.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5400 54.00%
Carcinogenicity (trinary) Non-required 0.7074 70.74%
Eye corrosion + 0.7045 70.45%
Eye irritation + 0.8665 86.65%
Skin irritation + 0.6136 61.36%
Skin corrosion + 0.7508 75.08%
Ames mutagenesis + 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7059 70.59%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6677 66.77%
skin sensitisation - 0.5543 55.43%
Respiratory toxicity - 0.8444 84.44%
Reproductive toxicity - 0.8111 81.11%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity + 0.6060 60.60%
Acute Oral Toxicity (c) III 0.8145 81.45%
Estrogen receptor binding + 0.8905 89.05%
Androgen receptor binding - 0.8091 80.91%
Thyroid receptor binding + 0.8461 84.61%
Glucocorticoid receptor binding + 0.8847 88.47%
Aromatase binding - 0.7866 78.66%
PPAR gamma + 0.5864 58.64%
Honey bee toxicity - 0.9679 96.79%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.6571 65.71%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 707.9 nM
707.9 nM
1000 nM
 Potency
Potency
Potency
 via Super-PRED
via CMAUP
via CMAUP
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 79.4 nM
79.4 nM
125.9 nM
 Potency
Potency
Potency
 via Super-PRED
via CMAUP
via CMAUP
CHEMBL2243 O00519 Anandamide amidohydrolase 44668.36 nM
 IC50
 PMID: 19883085
CHEMBL3687 P18054 Arachidonate 12-lipoxygenase 2511.9 nM
 Potency
 via CMAUP
CHEMBL2903 P16050 Arachidonate 15-lipoxygenase 125.9 nM
125.9 nM
 Potency
Potency
 via Super-PRED
via CMAUP
CHEMBL4096 P04637 Cellular tumor antigen p53 31622.8 nM
 Potency
 via CMAUP
CHEMBL340 P08684 Cytochrome P450 3A4 15848.9 nM
15848.9 nM
 Potency
Potency
 via CMAUP
via CMAUP
CHEMBL4159 Q99714 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 50.1 nM
50.1 nM
12589.3 nM
 Potency
Potency
Potency
 via CMAUP
via Super-PRED
via CMAUP
CHEMBL2284 P04406 Glyceraldehyde-3-phosphate dehydrogenase liver 39810.7 nM
 Potency
 via CMAUP
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 7741 nM
 AC50
 via CMAUP
CHEMBL5514 P42858 Huntingtin 1000 nM
 Potency
 via CMAUP
CHEMBL1287622 Q9Y468 Lethal(3)malignant brain tumor-like protein 1 2818.4 nM
 Potency
 via CMAUP
CHEMBL1293226 B2RXH2 Lysine-specific demethylase 4D-like 31622.8 nM
25118.9 nM
 Potency
Potency
 via CMAUP
via CMAUP
CHEMBL4040 P28482 MAP kinase ERK2 25118.9 nM
 Potency
 via CMAUP
CHEMBL1293224 P10636 Microtubule-associated protein tau 1000 nM
2818.4 nM
2511.9 nM
 Potency
Potency
Potency
 via CMAUP
via CMAUP
via CMAUP
CHEMBL4191 Q99685 Monoglyceride lipase 977.24 nM
977.24 nM
 IC50
IC50
 PMID: 19883085
via Super-PRED
CHEMBL5162 Q6W5P4 Neuropeptide S receptor 4.5 nM
4.5 nM
4.5 nM
 Potency
Potency
Potency
 via CMAUP
via Super-PRED
via CMAUP
CHEMBL5023 Q00987 p53-binding protein Mdm-2 180 nM
180 nM
 EC50
EC50
 via CMAUP
via Super-PRED
CHEMBL1293235 P02545 Prelamin-A/C 1000 nM
 Potency
 via CMAUP
CHEMBL1075189 P14618 Pyruvate kinase isozymes M1/M2 14125.4 nM
14125.4 nM
 Potency
Potency
 via CMAUP
via CMAUP
CHEMBL1293232 Q16637 Survival motor neuron protein 35481.3 nM
 Potency
 via CMAUP
CHEMBL2971 O60674 Tyrosine-protein kinase JAK2 223 nM
223 nM
 IC50
IC50
 via CMAUP
via Super-PRED
CHEMBL1075138 Q9NUW8 Tyrosyl-DNA phosphodiesterase 1 19952.6 nM
 Potency
 via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.86% 96.09%
CHEMBL2581 P07339 Cathepsin D 83.30% 98.95%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Juncus effusus

Cross-Links

Top
PubChem 5455
NPASS NPC309367
ChEMBL CHEMBL120563