2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid

C16H12BrClN2O4S — CID 1304122

IUPAC2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H12BrClN2O4S/c1-24-13-5-2-8(17)6-11(13)14(21)20-16(25)19-12-4-3-9(18)7-10(12)15(22)23/h2-7H,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyJKNFLIHXIBJZHL-UHFFFAOYSA-N
MW443.71 g/mol
LogP3.94
Rot. Bonds4

About 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid

2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid (PubChem CID 1304122) has the molecular formula C16H12BrClN2O4S and a molecular weight of 443.71 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
PubChem CID1304122
Molecular FormulaC16H12BrClN2O4S
Molecular Weight443.71 g/mol
Exact Mass441.94
IUPAC Name2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H12BrClN2O4S/c1-24-13-5-2-8(17)6-11(13)14(21)20-16(25)19-12-4-3-9(18)7-10(12)15(22)23/h2-7H,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyJKNFLIHXIBJZHL-UHFFFAOYSA-N
XLogP3.94
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.71
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-methoxybenzoyl)amino]-4-chlorobenzoic acid
CID 1231034
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687751
5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401
5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1121132
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
N-(2-benzoyl-4-bromophenyl)-5-chloro-2-methoxybenzamide
CID 4546153
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17093004
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343583
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350952

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid?
The IUPAC name of 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid (CID 1304122) is 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid is COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid?
The InChIKey is JKNFLIHXIBJZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O4S/c1-24-13-5-2-8(17)6-11(13)14(21)20-16(25)19-12-4-3-9(18)7-10(12)15(22)23/h2-7H,1H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid?
2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid has a molecular weight of 443.71 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid is sourced from PubChem (CID 1304122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).