4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid

C15H10Br2N2O3S — CID 91673572

IUPAC4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C15H10Br2N2O3S/c16-10-4-1-8(2-5-10)13(20)19-15(23)18-12-7-9(14(21)22)3-6-11(12)17/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyRWTSPMZXSHFKQQ-UHFFFAOYSA-N
MW458.13 g/mol
LogP4.04
Rot. Bonds3

About 4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid

4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 91673572) has the molecular formula C15H10Br2N2O3S and a molecular weight of 458.13 g/mol. Its IUPAC name is 4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid
PubChem CID91673572
Molecular FormulaC15H10Br2N2O3S
Molecular Weight458.13 g/mol
Exact Mass455.88
IUPAC Name4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C15H10Br2N2O3S/c16-10-4-1-8(2-5-10)13(20)19-15(23)18-12-7-9(14(21)22)3-6-11(12)17/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyRWTSPMZXSHFKQQ-UHFFFAOYSA-N
XLogP4.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.13
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid
CID 91673612
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide
CID 4212705
4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687022
4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 91673634
4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
CID 91686982
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide
CID 4673863
4-bromo-3-[(4-chlorobenzoyl)amino]benzoic acid
CID 107812538
4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid
CID 91687024
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid (CID 91673572) is 4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1ccc(Br)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is RWTSPMZXSHFKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2N2O3S/c16-10-4-1-8(2-5-10)13(20)19-15(23)18-12-7-9(14(21)22)3-6-11(12)17/h1-7H,(H,21,22)(H2,18,19,20,23).
What are the key properties of 4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid?
4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 458.13 g/mol, XLogP of 4.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 91673572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).