1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea

C16H17ClN4OS2 — CID 8658991

IUPAC1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
SMILESCOc1cccc(NC(=S)NNC(=S)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C16H17ClN4OS2/c1-10-13(17)7-4-8-14(10)19-16(24)21-20-15(23)18-11-5-3-6-12(9-11)22-2/h3-9H,1-2H3,(H2,18,20,23)(H2,19,21,24)
InChIKeyIHMQZLUIRZESRC-UHFFFAOYSA-N
MW380.93 g/mol
LogP3.85
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea

1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea (PubChem CID 8658991) has the molecular formula C16H17ClN4OS2 and a molecular weight of 380.93 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
PubChem CID8658991
Molecular FormulaC16H17ClN4OS2
Molecular Weight380.93 g/mol
Exact Mass380.05
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
SMILESCOc1cccc(NC(=S)NNC(=S)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C16H17ClN4OS2/c1-10-13(17)7-4-8-14(10)19-16(24)21-20-15(23)18-11-5-3-6-12(9-11)22-2/h3-9H,1-2H3,(H2,18,20,23)(H2,19,21,24)
InChIKeyIHMQZLUIRZESRC-UHFFFAOYSA-N
XLogP3.85
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.93
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]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-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea
CID 17255314
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea
CID 19687608
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8629064
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-[[2-(2-methoxyanilino)acetyl]amino]-3-(3-methoxyphenyl)thiourea
CID 8617883
N'-(2-chlorophenyl)-N-(3-methoxyphenyl)oxamide
CID 45000733
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
CID 19648896
1-(2-benzoylphenyl)-3-(3-methoxyphenyl)thiourea
CID 19648798
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 833416

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea (CID 8658991) is 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea is COc1cccc(NC(=S)NNC(=S)Nc2cccc(Cl)c2C)c1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea?
The InChIKey is IHMQZLUIRZESRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS2/c1-10-13(17)7-4-8-14(10)19-16(24)21-20-15(23)18-11-5-3-6-12(9-11)22-2/h3-9H,1-2H3,(H2,18,20,23)(H2,19,21,24).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea has a molecular weight of 380.93 g/mol, XLogP of 3.85, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 8658991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).