O-[2-(dimethylamino)ethyl] N-phenylcarbamothioate

Details

• Internal ID: 36c2fdbb-7d28-410e-b2ee-77373308f23f
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: O-[2-(dimethylamino)ethyl] N-phenylcarbamothioate
• SMILES (Canonical): CN(C)CCOC(=S)NC1=CC=CC=C1
• SMILES (Isomeric): CN(C)CCOC(=S)NC1=CC=CC=C1
• InChI: InChI=1S/C11H16N2OS/c1-13(2)8-9-14-11(15)12-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,12,15)
• InChI Key: YVHAYOPUPWBBPU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆N₂OS
• Molecular Weight: 224.32 g/mol
• Exact Mass: 224.09833431 g/mol
• Topological Polar Surface Area (TPSA): 56.60 Ų
• XlogP: 2.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	90.72%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.24%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.06%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	87.04%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.62%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.14%	94.62%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.60%	96.67%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	82.15%	95.48%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.12%	99.17%

Plants that contains it

• Pentadiplandra brazzeana

Cross-Links

• PubChem: 13171480
• LOTUS: LTS0070449
• wikiData: Q105365340