5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid

C17H15BrN2O5S — CID 28687761

IUPAC5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C)c(O)c(C(=O)O)c1
InChIInChI=1S/C17H15BrN2O5S/c1-8-5-10(7-12(14(8)21)16(23)24)19-17(26)20-15(22)11-6-9(18)3-4-13(11)25-2/h3-7,21H,1-2H3,(H,23,24)(H2,19,20,22,26)
InChIKeyYTGLMNKVQDEJEV-UHFFFAOYSA-N
MW439.29 g/mol
LogP3.30
Rot. Bonds4

About 5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid

5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid (PubChem CID 28687761) has the molecular formula C17H15BrN2O5S and a molecular weight of 439.29 g/mol. Its IUPAC name is 5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid
PubChem CID28687761
Molecular FormulaC17H15BrN2O5S
Molecular Weight439.29 g/mol
Exact Mass437.99
IUPAC Name5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C)c(O)c(C(=O)O)c1
InChIInChI=1S/C17H15BrN2O5S/c1-8-5-10(7-12(14(8)21)16(23)24)19-17(26)20-15(22)11-6-9(18)3-4-13(11)25-2/h3-7,21H,1-2H3,(H,23,24)(H2,19,20,22,26)
InChIKeyYTGLMNKVQDEJEV-UHFFFAOYSA-N
XLogP3.30
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687751
5-[(5-bromo-2-methoxybenzoyl)amino]-2-methylbenzoic acid
CID 17296186
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
CID 1304122
5-[(5-bromo-2-chlorobenzoyl)amino]-2-hydroxy-3-methylbenzoic acid
CID 28667958
5-bromo-2-methoxy-N-[(4-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17094585
5-bromo-2-methoxy-N-(propan-2-ylcarbamothioyl)benzamide
CID 17094512
5-bromo-2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235901
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid (CID 28687761) is 5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid is COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C)c(O)c(C(=O)O)c1.
What is the InChIKey of 5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is YTGLMNKVQDEJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O5S/c1-8-5-10(7-12(14(8)21)16(23)24)19-17(26)20-15(22)11-6-9(18)3-4-13(11)25-2/h3-7,21H,1-2H3,(H,23,24)(H2,19,20,22,26).
What are the key properties of 5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid?
5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 439.29 g/mol, XLogP of 3.30, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 28687761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).