5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid

C19H12Br2N2O3S — CID 4513114

IUPAC5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12
InChIInChI=1S/C19H12Br2N2O3S/c20-10-7-8-16(14(9-10)18(25)26)22-19(27)23-17(24)13-5-1-4-12-11(13)3-2-6-15(12)21/h1-9H,(H,25,26)(H2,22,23,24,27)
InChIKeyXJKWUHBHSINLKX-UHFFFAOYSA-N
MW508.19 g/mol
LogP5.19
Rot. Bonds3

About 5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid

5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid (PubChem CID 4513114) has the molecular formula C19H12Br2N2O3S and a molecular weight of 508.19 g/mol. Its IUPAC name is 5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid
PubChem CID4513114
Molecular FormulaC19H12Br2N2O3S
Molecular Weight508.19 g/mol
Exact Mass505.89
IUPAC Name5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12
InChIInChI=1S/C19H12Br2N2O3S/c20-10-7-8-16(14(9-10)18(25)26)22-19(27)23-17(24)13-5-1-4-12-11(13)3-2-6-15(12)21/h1-9H,(H,25,26)(H2,22,23,24,27)
InChIKeyXJKWUHBHSINLKX-UHFFFAOYSA-N
XLogP5.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.19
LogP ≤ 55.19
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

5-bromo-N-[(4-bromo-2-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 17112344
4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid
CID 91673644
5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1345965
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781
5-bromo-2-(naphthalene-1-carbonylamino)benzoic acid
CID 10090515
N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 3568567
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2202028
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 4513373
5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 91674612
5-bromo-N-(4-bromo-2-methylphenyl)naphthalene-1-carboxamide
CID 3475796
5-bromo-N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4629263

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid (CID 4513114) is 5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid is O=C(O)c1cc(Br)ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid?
The InChIKey is XJKWUHBHSINLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2N2O3S/c20-10-7-8-16(14(9-10)18(25)26)22-19(27)23-17(24)13-5-1-4-12-11(13)3-2-6-15(12)21/h1-9H,(H,25,26)(H2,22,23,24,27).
What are the key properties of 5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid?
5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid has a molecular weight of 508.19 g/mol, XLogP of 5.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4513114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).