N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide

C14H22N2OS — CID 95990431

IUPACN-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide
SMILESCCSCC[C@H](C)N(C)C(=O)c1cccc(C)n1
InChIInChI=1S/C14H22N2OS/c1-5-18-10-9-12(3)16(4)14(17)13-8-6-7-11(2)15-13/h6-8,12H,5,9-10H2,1-4H3/t12-/m0/s1
InChIKeyACHFKBDDACBIAN-LBPRGKRZSA-N
MW266.41 g/mol
LogP2.99
Rot. Bonds6

About N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide

N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide (PubChem CID 95990431) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide
PubChem CID95990431
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC NameN-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide
SMILESCCSCC[C@H](C)N(C)C(=O)c1cccc(C)n1
InChIInChI=1S/C14H22N2OS/c1-5-18-10-9-12(3)16(4)14(17)13-8-6-7-11(2)15-13/h6-8,12H,5,9-10H2,1-4H3/t12-/m0/s1
InChIKeyACHFKBDDACBIAN-LBPRGKRZSA-N
XLogP2.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide?
The IUPAC name of N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide (CID 95990431) is N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide is CCSCC[C@H](C)N(C)C(=O)c1cccc(C)n1.
What is the InChIKey of N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide?
The InChIKey is ACHFKBDDACBIAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-5-18-10-9-12(3)16(4)14(17)13-8-6-7-11(2)15-13/h6-8,12H,5,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide?
N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide has a molecular weight of 266.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-ethylsulfanylbutan-2-yl]-N,6-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 95990431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).