3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid

C15H12BrClN2O2S — CID 2211503

IUPAC3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClN2O2S/c1-8-2-3-9(14(20)21)6-13(8)19-15(22)18-12-5-4-10(16)7-11(12)17/h2-7H,1H3,(H,20,21)(H2,18,19,22)
InChIKeyWZYHTVHYMPYTDL-UHFFFAOYSA-N
MW399.70 g/mol
LogP4.92
Rot. Bonds3

About 3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid

3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid (PubChem CID 2211503) has the molecular formula C15H12BrClN2O2S and a molecular weight of 399.70 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid
PubChem CID2211503
Molecular FormulaC15H12BrClN2O2S
Molecular Weight399.70 g/mol
Exact Mass397.95
IUPAC Name3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClN2O2S/c1-8-2-3-9(14(20)21)6-13(8)19-15(22)18-12-5-4-10(16)7-11(12)17/h2-7H,1H3,(H,20,21)(H2,18,19,22)
InChIKeyWZYHTVHYMPYTDL-UHFFFAOYSA-N
XLogP4.92
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.70
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 19687313
3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-4-methylbenzoic acid
CID 45429183
1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
CID 19687725
1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea
CID 19648826
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
CID 17115477
1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea
CID 2206459
3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 25047152
N-(4-bromo-2-chlorophenyl)-2,4,6-trimethylbenzamide
CID 53267510
4-bromo-N-(4-bromo-2-chlorophenyl)benzamide
CID 7924398
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 2294511

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid (CID 2211503) is 3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid?
The InChIKey is WZYHTVHYMPYTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O2S/c1-8-2-3-9(14(20)21)6-13(8)19-15(22)18-12-5-4-10(16)7-11(12)17/h2-7H,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid?
3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid has a molecular weight of 399.70 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid is sourced from PubChem (CID 2211503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).