4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid

C16H15ClN2O3S — CID 91687091

IUPAC4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=S)NCc2ccccc2)c(Cl)cc1C(=O)O
InChIInChI=1S/C16H15ClN2O3S/c1-22-14-8-13(12(17)7-11(14)15(20)21)19-16(23)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,20,21)(H2,18,19,23)
InChIKeyLRDWCPGDYHTGLI-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.53
Rot. Bonds5

About 4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid

4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid (PubChem CID 91687091) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is 4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid
PubChem CID91687091
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=S)NCc2ccccc2)c(Cl)cc1C(=O)O
InChIInChI=1S/C16H15ClN2O3S/c1-22-14-8-13(12(17)7-11(14)15(20)21)19-16(23)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,20,21)(H2,18,19,23)
InChIKeyLRDWCPGDYHTGLI-UHFFFAOYSA-N
XLogP3.53
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid 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

4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide
CID 1428090
benzyl N-(4-carbamoyl-2-chloro-5-methoxyphenyl)carbamate
CID 173319571
4-acetamido-5-chloro-2-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17257105
5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618222
5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
1-benzyl-3-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]thiourea
CID 34948341
4-acetamido-5-chloro-2-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 7356959
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
5-chloro-2-methoxy-4-[(4-methoxybenzoyl)amino]benzoic acid
CID 45429951
5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid
CID 61182726
4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 106112325

Frequently Asked Questions

What is the IUPAC name of 4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid?
The IUPAC name of 4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid (CID 91687091) is 4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid?
The canonical SMILES for 4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid is COc1cc(NC(=S)NCc2ccccc2)c(Cl)cc1C(=O)O.
What is the InChIKey of 4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid?
The InChIKey is LRDWCPGDYHTGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-22-14-8-13(12(17)7-11(14)15(20)21)19-16(23)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,20,21)(H2,18,19,23).
What are the key properties of 4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid?
4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid has a molecular weight of 350.83 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylcarbamothioylamino)-5-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 91687091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).