2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide

C11H15ClN2OS — CID 115604079

IUPAC2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide
SMILESCSC(C)CCNC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C11H15ClN2OS/c1-8(16-2)3-5-14-11(15)9-4-6-13-10(12)7-9/h4,6-8H,3,5H2,1-2H3,(H,14,15)
InChIKeyLCQQTQQHJBDKQH-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.61
Rot. Bonds5

About 2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide

2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide (PubChem CID 115604079) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide
PubChem CID115604079
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide
SMILESCSC(C)CCNC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C11H15ClN2OS/c1-8(16-2)3-5-14-11(15)9-4-6-13-10(12)7-9/h4,6-8H,3,5H2,1-2H3,(H,14,15)
InChIKeyLCQQTQQHJBDKQH-UHFFFAOYSA-N
XLogP2.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(3-methylsulfanylbutyl)pyridine-2-carboxamide
CID 115604084
2-chloro-N-(3-hydroxy-4-methoxybutyl)pyridine-4-carboxamide
CID 103877191
2-chloro-N-(3-hydroxy-3-phenylpropyl)pyridine-4-carboxamide
CID 111472064
3-hydroxy-4-iodo-N-(3-methylsulfanylbutyl)benzamide
CID 113434734
2-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide
CID 35371155
2-chloro-N-[2-[(2-hydroxybenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 60572102
N-[3-(butan-2-ylamino)-3-oxopropyl]-2-chloropyridine-4-carboxamide
CID 61053305
2-chloro-N-pent-3-ynylpyridine-4-carboxamide
CID 115977384
2-chloro-N-(2-cyanoethyl)pyridine-4-carboxamide
CID 14054594
2-chloro-N-(2-hydroxy-2,3-dimethylbutyl)pyridine-4-carboxamide
CID 111483981
5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-carboxamide
CID 115604487
2-chloro-N-(2-phenylpropyl)pyridine-4-carboxamide
CID 46520684

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide (CID 115604079) is 2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide is CSC(C)CCNC(=O)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide?
The InChIKey is LCQQTQQHJBDKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-8(16-2)3-5-14-11(15)9-4-6-13-10(12)7-9/h4,6-8H,3,5H2,1-2H3,(H,14,15).
What are the key properties of 2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide?
2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide has a molecular weight of 258.77 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide is sourced from PubChem (CID 115604079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).