N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

C15H16N2O2S — CID 111334735

IUPACN-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(O)(CNC(=O)c1ccc[nH]c1=S)c1ccccc1
InChIInChI=1S/C15H16N2O2S/c1-15(19,11-6-3-2-4-7-11)10-17-13(18)12-8-5-9-16-14(12)20/h2-9,19H,10H2,1H3,(H,16,20)(H,17,18)
InChIKeyYVNDASRMUMSFEY-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.38
Rot. Bonds4

About N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 111334735) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID111334735
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameN-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(O)(CNC(=O)c1ccc[nH]c1=S)c1ccccc1
InChIInChI=1S/C15H16N2O2S/c1-15(19,11-6-3-2-4-7-11)10-17-13(18)12-8-5-9-16-14(12)20/h2-9,19H,10H2,1H3,(H,16,20)(H,17,18)
InChIKeyYVNDASRMUMSFEY-UHFFFAOYSA-N
XLogP2.38
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-phenylpropyl)-2-oxo-1H-pyridine-3-carboxamide
CID 111335230
N-(2-hydroxy-2-phenylpropyl)-2-methylbenzamide
CID 110663960
2-bromo-N-[(2S)-2-hydroxy-2-phenylpropyl]benzamide
CID 95368019
N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 102560447
N-[(2R)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99696573
N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111422579
2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide
CID 43046537
N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 110886952
2-ethoxy-N-(2-hydroxy-2-phenylpropyl)benzamide
CID 121111925
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-(2-aminoethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 130634637

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 111334735) is N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is CC(O)(CNC(=O)c1ccc[nH]c1=S)c1ccccc1.
What is the InChIKey of N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is YVNDASRMUMSFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-15(19,11-6-3-2-4-7-11)10-17-13(18)12-8-5-9-16-14(12)20/h2-9,19H,10H2,1H3,(H,16,20)(H,17,18).
What are the key properties of N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 288.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 111334735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).