1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea

C17H15N3OS2 — CID 19318340

IUPAC1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SCC#N)c2)cc1
InChIInChI=1S/C17H15N3OS2/c1-12(21)13-5-7-14(8-6-13)19-17(22)20-15-3-2-4-16(11-15)23-10-9-18/h2-8,11H,10H2,1H3,(H2,19,20,22)
InChIKeyBZSWFMMVNLMPJO-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.31
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea

1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea (PubChem CID 19318340) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea
PubChem CID19318340
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Name1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SCC#N)c2)cc1
InChIInChI=1S/C17H15N3OS2/c1-12(21)13-5-7-14(8-6-13)19-17(22)20-15-3-2-4-16(11-15)23-10-9-18/h2-8,11H,10H2,1H3,(H2,19,20,22)
InChIKeyBZSWFMMVNLMPJO-UHFFFAOYSA-N
XLogP4.31
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317247
1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea
CID 19300140
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide
CID 19318230
1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea
CID 19318355
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209
1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
CID 19300127
N-[3-(cyanomethylsulfanyl)phenyl]-4-fluorobenzamide
CID 19318372
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 19317196
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227
1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea
CID 34555128
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 19317192

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea (CID 19318340) is 1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea is CC(=O)c1ccc(NC(=S)Nc2cccc(SCC#N)c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea?
The InChIKey is BZSWFMMVNLMPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-12(21)13-5-7-14(8-6-13)19-17(22)20-15-3-2-4-16(11-15)23-10-9-18/h2-8,11H,10H2,1H3,(H2,19,20,22).
What are the key properties of 1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea?
1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea has a molecular weight of 341.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 19318340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).