4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid

C20H15BrN2O3S — CID 91673644

IUPAC4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12
InChIInChI=1S/C20H15BrN2O3S/c1-11-10-12(19(25)26)8-9-17(11)22-20(27)23-18(24)15-6-2-5-14-13(15)4-3-7-16(14)21/h2-10H,1H3,(H,25,26)(H2,22,23,24,27)
InChIKeyHCRGKSXPKMXFBT-UHFFFAOYSA-N
MW443.32 g/mol
LogP4.74
Rot. Bonds3

About 4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid

4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid (PubChem CID 91673644) has the molecular formula C20H15BrN2O3S and a molecular weight of 443.32 g/mol. Its IUPAC name is 4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid
PubChem CID91673644
Molecular FormulaC20H15BrN2O3S
Molecular Weight443.32 g/mol
Exact Mass442.00
IUPAC Name4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12
InChIInChI=1S/C20H15BrN2O3S/c1-11-10-12(19(25)26)8-9-17(11)22-20(27)23-18(24)15-6-2-5-14-13(15)4-3-7-16(14)21/h2-10H,1H3,(H,25,26)(H2,22,23,24,27)
InChIKeyHCRGKSXPKMXFBT-UHFFFAOYSA-N
XLogP4.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 54.74
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
3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28686854
5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1345965
5-bromo-2-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]benzoic acid
CID 4513114
3-[(5-bromonaphthalene-1-carbonyl)amino]-4-methylbenzoic acid
CID 28668607
5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 91674612
4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687751
5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3970551
5-bromo-N-(4-bromo-2-methylphenyl)naphthalene-1-carboxamide
CID 3475796
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499
5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17314369

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid (CID 91673644) is 4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12.
What is the InChIKey of 4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid?
The InChIKey is HCRGKSXPKMXFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O3S/c1-11-10-12(19(25)26)8-9-17(11)22-20(27)23-18(24)15-6-2-5-14-13(15)4-3-7-16(14)21/h2-10H,1H3,(H,25,26)(H2,22,23,24,27).
What are the key properties of 4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid?
4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid has a molecular weight of 443.32 g/mol, XLogP of 4.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid is sourced from PubChem (CID 91673644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).