5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid

C14H13N3O2S — CID 146674947

IUPAC5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid
SMILESCc1ccc(NC(=S)Nc2cncc(C(=O)O)c2)cc1
InChIInChI=1S/C14H13N3O2S/c1-9-2-4-11(5-3-9)16-14(20)17-12-6-10(13(18)19)7-15-8-12/h2-8H,1H3,(H,18,19)(H2,16,17,20)
InChIKeyYZBFDFCWCXHRHW-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.90
Rot. Bonds3

About 5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid

5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid (PubChem CID 146674947) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid
PubChem CID146674947
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid
SMILESCc1ccc(NC(=S)Nc2cncc(C(=O)O)c2)cc1
InChIInChI=1S/C14H13N3O2S/c1-9-2-4-11(5-3-9)16-14(20)17-12-6-10(13(18)19)7-15-8-12/h2-8H,1H3,(H,18,19)(H2,16,17,20)
InChIKeyYZBFDFCWCXHRHW-UHFFFAOYSA-N
XLogP2.90
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.90
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-[[2-amino-2-(4-methylphenyl)acetyl]amino]pyridine-3-carboxylic acid
CID 103869217
5-[(2-methoxy-5-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 63154692
5-[(2-fluoro-5-methylphenyl)carbamoylamino]pyridine-3-carboxylic acid
CID 63158030
5-[(4-bromo-3-methylphenyl)carbamoylamino]pyridine-3-carboxylic acid
CID 63157521
5-methyl-N-(4-methylphenyl)pyridine-3-carboxamide
CID 143173797
5-(4-tert-butylanilino)-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109242026
5-(butan-2-ylamino)-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109225394
5-(but-2-ynoylamino)pyridine-3-carboxylic acid
CID 107986663
5-N-tert-butyl-3-N-(4-methylphenyl)pyridine-3,5-dicarboxamide
CID 109106913
N-(4-bromophenyl)-5-(4-methylanilino)pyridine-3-carboxamide
CID 109242129
4-methyl-N-(5-methyl-3-pyridinyl)benzamide
CID 110727246
N-[3-[(4-methylphenyl)carbamothioylamino]phenyl]acetamide
CID 19678459

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid (CID 146674947) is 5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid is Cc1ccc(NC(=S)Nc2cncc(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid?
The InChIKey is YZBFDFCWCXHRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9-2-4-11(5-3-9)16-14(20)17-12-6-10(13(18)19)7-15-8-12/h2-8H,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid?
5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 146674947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).