6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid

C10H10F2N2O3S — CID 166316998

IUPAC6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCCSC(F)F)nc1
InChIInChI=1S/C10H10F2N2O3S/c11-10(12)18-4-3-13-8(15)7-2-1-6(5-14-7)9(16)17/h1-2,5,10H,3-4H2,(H,13,15)(H,16,17)
InChIKeyHIIVHCJRPSTUPH-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.47
Rot. Bonds6

About 6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid

6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid (PubChem CID 166316998) has the molecular formula C10H10F2N2O3S and a molecular weight of 276.26 g/mol. Its IUPAC name is 6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid
PubChem CID166316998
Molecular FormulaC10H10F2N2O3S
Molecular Weight276.26 g/mol
Exact Mass276.04
IUPAC Name6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCCSC(F)F)nc1
InChIInChI=1S/C10H10F2N2O3S/c11-10(12)18-4-3-13-8(15)7-2-1-6(5-14-7)9(16)17/h1-2,5,10H,3-4H2,(H,13,15)(H,16,17)
InChIKeyHIIVHCJRPSTUPH-UHFFFAOYSA-N
XLogP1.47
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.47
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

6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid
CID 63959923
6-(3-propan-2-yloxypropylcarbamoyl)pyridine-3-carboxylic acid
CID 14210559
2-N,5-N-bis(2-phenylsulfanylethyl)pyridine-2,5-dicarboxamide
CID 2174445
6-[2-[ethyl(methyl)amino]ethylcarbamoyl]pyridine-3-carboxylic acid
CID 62634866
6-(2-but-3-enoxyethylcarbamoyl)pyridine-3-carboxylic acid
CID 106406232
6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyridine-3-carboxylic acid
CID 43429243
6-[[2-(methylamino)-2-oxoethyl]carbamoyl]pyridine-3-carboxylic acid
CID 43427330
6-(2-thiophen-2-ylethylcarbamoyl)pyridine-3-carboxylic acid
CID 43427327
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
2-[2-[(5-fluoropyridine-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526510
6-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 112731793

Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid (CID 166316998) is 6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C(=O)NCCSC(F)F)nc1.
What is the InChIKey of 6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid?
The InChIKey is HIIVHCJRPSTUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O3S/c11-10(12)18-4-3-13-8(15)7-2-1-6(5-14-7)9(16)17/h1-2,5,10H,3-4H2,(H,13,15)(H,16,17).
What are the key properties of 6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid?
6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid has a molecular weight of 276.26 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 166316998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).