1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea

C17H17N3OS — CID 100591068

IUPAC1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
SMILESCOc1ccccc1CNC(=S)Nc1ccc(CC#N)cc1
InChIInChI=1S/C17H17N3OS/c1-21-16-5-3-2-4-14(16)12-19-17(22)20-15-8-6-13(7-9-15)10-11-18/h2-9H,10,12H2,1H3,(H2,19,20,22)
InChIKeyPGNSNACMVFJNGL-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.25
Rot. Bonds5

About 1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea

1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea (PubChem CID 100591068) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
PubChem CID100591068
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
SMILESCOc1ccccc1CNC(=S)Nc1ccc(CC#N)cc1
InChIInChI=1S/C17H17N3OS/c1-21-16-5-3-2-4-14(16)12-19-17(22)20-15-8-6-13(7-9-15)10-11-18/h2-9H,10,12H2,1H3,(H2,19,20,22)
InChIKeyPGNSNACMVFJNGL-UHFFFAOYSA-N
XLogP3.25
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]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

1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543
2-[4-[(2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43231857
1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649551
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591089
1-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649540
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591102
N-[4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]phenyl]acetamide
CID 38206034
1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea
CID 2487896
1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677333
1-(4-ethoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 8658273
2-cyano-N-[4-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]acetamide
CID 108922586

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea (CID 100591068) is 1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea is COc1ccccc1CNC(=S)Nc1ccc(CC#N)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea?
The InChIKey is PGNSNACMVFJNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-21-16-5-3-2-4-14(16)12-19-17(22)20-15-8-6-13(7-9-15)10-11-18/h2-9H,10,12H2,1H3,(H2,19,20,22).
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea?
1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea has a molecular weight of 311.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100591068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).