4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid

C17H15BrN2O4S — CID 28687751

IUPAC4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C17H15BrN2O4S/c1-9-7-10(16(22)23)3-5-13(9)19-17(25)20-15(21)12-8-11(18)4-6-14(12)24-2/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,25)
InChIKeyVSWNABCWRPNMKZ-UHFFFAOYSA-N
MW423.29 g/mol
LogP3.59
Rot. Bonds4

About 4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid

4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid (PubChem CID 28687751) has the molecular formula C17H15BrN2O4S and a molecular weight of 423.29 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
PubChem CID28687751
Molecular FormulaC17H15BrN2O4S
Molecular Weight423.29 g/mol
Exact Mass421.99
IUPAC Name4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C17H15BrN2O4S/c1-9-7-10(16(22)23)3-5-13(9)19-17(25)20-15(21)12-8-11(18)4-6-14(12)24-2/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,25)
InChIKeyVSWNABCWRPNMKZ-UHFFFAOYSA-N
XLogP3.59
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 53.59
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

4-[(5-bromo-2-methoxybenzoyl)amino]-3-methylbenzoic acid
CID 28671790
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
CID 1304122
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499
4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28686854
5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid
CID 28687761
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17350359
4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid
CID 91673644
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid (CID 28687751) is 4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid is COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid?
The InChIKey is VSWNABCWRPNMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4S/c1-9-7-10(16(22)23)3-5-13(9)19-17(25)20-15(21)12-8-11(18)4-6-14(12)24-2/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid?
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid has a molecular weight of 423.29 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid is sourced from PubChem (CID 28687751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).