6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid

C11H14N2O3S — CID 63959923

IUPAC6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid
SMILESCSCCCNC(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C11H14N2O3S/c1-17-6-2-5-12-10(14)9-4-3-8(7-13-9)11(15)16/h3-4,7H,2,5-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyOXNFKRRQPSBIAQ-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.26
Rot. Bonds6

About 6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid

6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid (PubChem CID 63959923) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid
PubChem CID63959923
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid
SMILESCSCCCNC(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C11H14N2O3S/c1-17-6-2-5-12-10(14)9-4-3-8(7-13-9)11(15)16/h3-4,7H,2,5-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyOXNFKRRQPSBIAQ-UHFFFAOYSA-N
XLogP1.26
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(methylamino)-N-(3-methylsulfanylpropyl)pyridine-2-carboxamide
CID 104641430
6-(3-propan-2-yloxypropylcarbamoyl)pyridine-3-carboxylic acid
CID 14210559
6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 166316998
5-(3-aminoprop-1-ynyl)-N-(3-methylsulfanylpropyl)pyridine-2-carboxamide
CID 63961406
6-[2-[ethyl(methyl)amino]ethylcarbamoyl]pyridine-3-carboxylic acid
CID 62634866
6-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyridine-3-carboxylic acid
CID 64523165
6-[[2-(methylamino)-2-oxoethyl]carbamoyl]pyridine-3-carboxylic acid
CID 43427330
5,6-dichloro-N-(3-methylsulfanylpropyl)pyridine-3-carboxamide
CID 63964074
6-(2-thiophen-2-ylethylcarbamoyl)pyridine-3-carboxylic acid
CID 43427327
6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid
CID 113487300
6-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 114516523
6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 80688805

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid (CID 63959923) is 6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid is CSCCCNC(=O)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid?
The InChIKey is OXNFKRRQPSBIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-17-6-2-5-12-10(14)9-4-3-8(7-13-9)11(15)16/h3-4,7H,2,5-6H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid?
6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid has a molecular weight of 254.31 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 63959923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).