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

C20H15BrN2O4S — CID 17103881

IUPAC2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
SMILESCOc1c(C(=O)NC(=S)Nc2ccccc2C(=O)O)cc2ccccc2c1Br
InChIInChI=1S/C20H15BrN2O4S/c1-27-17-14(10-11-6-2-3-7-12(11)16(17)21)18(24)23-20(28)22-15-9-5-4-8-13(15)19(25)26/h2-10H,1H3,(H,25,26)(H2,22,23,24,28)
InChIKeyWCEBGCGHEFBEND-UHFFFAOYSA-N
MW459.32 g/mol
LogP4.44
Rot. Bonds4

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

2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid (PubChem CID 17103881) has the molecular formula C20H15BrN2O4S and a molecular weight of 459.32 g/mol. Its IUPAC name is 2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
PubChem CID17103881
Molecular FormulaC20H15BrN2O4S
Molecular Weight459.32 g/mol
Exact Mass457.99
IUPAC Name2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
SMILESCOc1c(C(=O)NC(=S)Nc2ccccc2C(=O)O)cc2ccccc2c1Br
InChIInChI=1S/C20H15BrN2O4S/c1-27-17-14(10-11-6-2-3-7-12(11)16(17)21)18(24)23-20(28)22-15-9-5-4-8-13(15)19(25)26/h2-10H,1H3,(H,25,26)(H2,22,23,24,28)
InChIKeyWCEBGCGHEFBEND-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

4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17103874
4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
CID 17114232
4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17104219
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 4506814
7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17274177
4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 17316049
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17315466
N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317188
4-bromo-N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315384
N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17315368
4-bromo-3-methoxy-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 17315415

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid (CID 17103881) is 2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid is COc1c(C(=O)NC(=S)Nc2ccccc2C(=O)O)cc2ccccc2c1Br.
What is the InChIKey of 2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid?
The InChIKey is WCEBGCGHEFBEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4S/c1-27-17-14(10-11-6-2-3-7-12(11)16(17)21)18(24)23-20(28)22-15-9-5-4-8-13(15)19(25)26/h2-10H,1H3,(H,25,26)(H2,22,23,24,28).
What are the key properties of 2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid?
2-[(4-bromo-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 2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 17103881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).