3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate

C17H14ClN2O3S- — CID 6980492

IUPAC3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2C)c(Cl)c1
InChIInChI=1S/C17H15ClN2O3S/c1-9-3-6-12(13(18)7-9)15(21)20-17(24)19-14-8-11(16(22)23)5-4-10(14)2/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,24)/p-1
InChIKeyIERVWQNDSLOLBW-UHFFFAOYSA-M
MW361.83 g/mol
LogP2.45
Rot. Bonds3

About 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate

3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate (PubChem CID 6980492) has the molecular formula C17H14ClN2O3S- and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Name3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate
PubChem CID6980492
Molecular FormulaC17H14ClN2O3S-
Molecular Weight361.83 g/mol
Exact Mass361.04
IUPAC Name3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2C)c(Cl)c1
InChIInChI=1S/C17H15ClN2O3S/c1-9-3-6-12(13(18)7-9)15(21)20-17(24)19-14-8-11(16(22)23)5-4-10(14)2/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,24)/p-1
InChIKeyIERVWQNDSLOLBW-UHFFFAOYSA-M
XLogP2.45
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate 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

3-[(4-tert-butylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980514
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate
CID 2294131
N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 1395879
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2231738
2,4-dimethyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 961010
methyl 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313569
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622
2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635327
N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide
CID 924543

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate?
The IUPAC name of 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate (CID 6980492) is 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate?
The canonical SMILES for 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate is Cc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2C)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate?
The InChIKey is IERVWQNDSLOLBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClN2O3S/c1-9-3-6-12(13(18)7-9)15(21)20-17(24)19-14-8-11(16(22)23)5-4-10(14)2/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,24)/p-1.
What are the key properties of 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate?
3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate has a molecular weight of 361.83 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 6980492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).