2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid

C9H10N2O3S — CID 169359535

IUPAC2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid
SMILESCc1cc(NC(N)=S)c(C(=O)O)cc1O
InChIInChI=1S/C9H10N2O3S/c1-4-2-6(11-9(10)15)5(8(13)14)3-7(4)12/h2-3,12H,1H3,(H,13,14)(H3,10,11,15)
InChIKeyURDXHBRRRLUODE-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.05
Rot. Bonds2

About 2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid

2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid (PubChem CID 169359535) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid
PubChem CID169359535
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid
SMILESCc1cc(NC(N)=S)c(C(=O)O)cc1O
InChIInChI=1S/C9H10N2O3S/c1-4-2-6(11-9(10)15)5(8(13)14)3-7(4)12/h2-3,12H,1H3,(H,13,14)(H3,10,11,15)
InChIKeyURDXHBRRRLUODE-UHFFFAOYSA-N
XLogP1.05
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610166
4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid
CID 169359584
2-acetamido-4,5-dihydroxybenzoic acid
CID 19386799
6-(carbamothioylamino)-3H-benzimidazole-5-carboxylic acid
CID 169357904
4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid
CID 174441448
3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid
CID 169357062
1-(5-hydroxy-2,4-dimethylphenyl)ethanone
CID 119014480
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
(2,4-dimethyl-5-methylsulfonylphenyl)thiourea
CID 169356929
(5-acetyl-2-hydroxyphenyl)thiourea
CID 169357208
N-(4-hydroxy-2,5-dimethylphenyl)-3,6-dimethylpyridazine-4-carboxamide
CID 136762066
(2-methyl-5-sulfamoylphenyl)thiourea
CID 169356925

Frequently Asked Questions

What is the IUPAC name of 2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid?
The IUPAC name of 2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid (CID 169359535) is 2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid.
What is the SMILES notation for 2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid?
The canonical SMILES for 2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid is Cc1cc(NC(N)=S)c(C(=O)O)cc1O.
What is the InChIKey of 2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid?
The InChIKey is URDXHBRRRLUODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-4-2-6(11-9(10)15)5(8(13)14)3-7(4)12/h2-3,12H,1H3,(H,13,14)(H3,10,11,15).
What are the key properties of 2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid?
2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid has a molecular weight of 226.26 g/mol, XLogP of 1.05, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid is sourced from PubChem (CID 169359535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).