4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid

C20H15BrN2O4S — CID 91673634

IUPAC4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C20H15BrN2O4S/c1-27-17-10-12-5-3-2-4-11(12)8-14(17)18(24)23-20(28)22-16-9-13(19(25)26)6-7-15(16)21/h2-10H,1H3,(H,25,26)(H2,22,23,24,28)
InChIKeyQKARTVGJKNXAKH-UHFFFAOYSA-N
MW459.32 g/mol
LogP4.44
Rot. Bonds4

About 4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid

4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid (PubChem CID 91673634) has the molecular formula C20H15BrN2O4S and a molecular weight of 459.32 g/mol. Its IUPAC name is 4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
PubChem CID91673634
Molecular FormulaC20H15BrN2O4S
Molecular Weight459.32 g/mol
Exact Mass457.99
IUPAC Name4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C20H15BrN2O4S/c1-27-17-10-12-5-3-2-4-11(12)8-14(17)18(24)23-20(28)22-16-9-13(19(25)26)6-7-15(16)21/h2-10H,1H3,(H,25,26)(H2,22,23,24,28)
InChIKeyQKARTVGJKNXAKH-UHFFFAOYSA-N
XLogP4.44
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.44
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

N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1346793
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 5094297
4-bromo-3-[(4-bromobenzoyl)carbamothioylamino]benzoic acid
CID 91673572
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1396157
4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid
CID 91673612
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687751
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
6-methoxy-7-(phenylcarbamoyl)naphthalene-2-carboxylic acid
CID 23118707
N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide
CID 1343934
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 4506185

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid (CID 91673634) is 4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid is COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid?
The InChIKey is QKARTVGJKNXAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4S/c1-27-17-10-12-5-3-2-4-11(12)8-14(17)18(24)23-20(28)22-16-9-13(19(25)26)6-7-15(16)21/h2-10H,1H3,(H,25,26)(H2,22,23,24,28).
What are the key properties of 4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid?
4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid has a molecular weight of 459.32 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 91673634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).