3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate

C16H12ClN2O3S- — CID 6945222

IUPAC3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H13ClN2O3S/c1-9-5-6-10(8-13(9)17)14(20)19-16(23)18-12-4-2-3-11(7-12)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)/p-1
InChIKeyBXJZDQBFIMDKAI-UHFFFAOYSA-M
MW347.80 g/mol
LogP2.14
Rot. Bonds3

About 3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate

3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate (PubChem CID 6945222) has the molecular formula C16H12ClN2O3S- and a molecular weight of 347.80 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate
PubChem CID6945222
Molecular FormulaC16H12ClN2O3S-
Molecular Weight347.80 g/mol
Exact Mass347.03
IUPAC Name3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H13ClN2O3S/c1-9-5-6-10(8-13(9)17)14(20)19-16(23)18-12-4-2-3-11(7-12)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)/p-1
InChIKeyBXJZDQBFIMDKAI-UHFFFAOYSA-M
XLogP2.14
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 6980482
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide
CID 4598718
N-(3-carbamothioylphenyl)-3-chloro-4-methylbenzamide
CID 63195318
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
CID 3376205
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
3,5-dichloro-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 17133786
3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide
CID 53489414

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate?
The IUPAC name of 3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate (CID 6945222) is 3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for 3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for 3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate is Cc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)[O-])c2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate?
The InChIKey is BXJZDQBFIMDKAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13ClN2O3S/c1-9-5-6-10(8-13(9)17)14(20)19-16(23)18-12-4-2-3-11(7-12)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)/p-1.
What are the key properties of 3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate?
3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate has a molecular weight of 347.80 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 6945222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).