N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C16H18N2OS — CID 25475198

IUPACN-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C16H18N2OS/c1-12(9-10-13-6-3-2-4-7-13)18-15(19)14-8-5-11-17-16(14)20/h2-8,11-12H,9-10H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyHINRLQFGGAFDDR-LBPRGKRZSA-N
MW286.40 g/mol
LogP3.50
Rot. Bonds5

About N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 25475198) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID25475198
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC NameN-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C16H18N2OS/c1-12(9-10-13-6-3-2-4-7-13)18-15(19)14-8-5-11-17-16(14)20/h2-8,11-12H,9-10H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyHINRLQFGGAFDDR-LBPRGKRZSA-N
XLogP3.50
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate
CID 102560844
ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate
CID 88537650
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
2-amino-3-chloro-N-(4-phenylbutan-2-yl)benzamide
CID 115540229
N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 110886952
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
N-(3,3-diphenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 9398159
N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 96567887
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
2-hydroxy-5-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 42909032

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 25475198) is N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is HINRLQFGGAFDDR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-12(9-10-13-6-3-2-4-7-13)18-15(19)14-8-5-11-17-16(14)20/h2-8,11-12H,9-10H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 25475198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).