N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide

C16H18N2OS2 — CID 20969002

IUPACN-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCCSCc1ccccc1
InChIInChI=1S/C16H18N2OS2/c1-20-16-14(8-5-9-18-16)15(19)17-10-11-21-12-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3,(H,17,19)
InChIKeyCVYXFOYTNMIASV-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.47
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide

N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 20969002) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide
PubChem CID20969002
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC NameN-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCCSCc1ccccc1
InChIInChI=1S/C16H18N2OS2/c1-20-16-14(8-5-9-18-16)15(19)17-10-11-21-12-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3,(H,17,19)
InChIKeyCVYXFOYTNMIASV-UHFFFAOYSA-N
XLogP3.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]-2-methylsulfanylpyridine-3-carboxamide
CID 41306594
N-(2-benzylsulfanylethyl)naphthalene-1-carboxamide
CID 18287141
N-ethyl-2-methylsulfanylpyridine-3-carboxamide
CID 18712295
N-(2-hydroxy-2-phenylethyl)-2-methylsulfanylpyridine-3-carboxamide
CID 43391291
N-(2-benzylsulfanylethyl)-2-methoxybenzamide
CID 5225725
2-methylsulfanyl-N-(2-methylsulfonylethyl)pyridine-3-carboxamide
CID 47230711
N-(2,3-dihydroxypropyl)-2-methylsulfanylpyridine-3-carboxamide
CID 66175806
methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate
CID 31839789
2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 4877259
N-(2-methylprop-2-enyl)-2-methylsulfanylpyridine-3-carboxamide
CID 114618909
N-[(2R)-2-hydroxypropyl]-2-methylsulfanylpyridine-3-carboxamide
CID 83032320
N-(2-benzylsulfanylethyl)-2-chloro-4,5-difluorobenzamide
CID 32965453

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide (CID 20969002) is N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is CVYXFOYTNMIASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-20-16-14(8-5-9-18-16)15(19)17-10-11-21-12-13-6-3-2-4-7-13/h2-9H,10-12H2,1H3,(H,17,19).
What are the key properties of N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide?
N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 318.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 20969002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).