N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C15H16N2OS2 — CID 96567887

IUPACN-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESC[C@H](CNC(=O)c1ccc[nH]c1=S)Sc1ccccc1
InChIInChI=1S/C15H16N2OS2/c1-11(20-12-6-3-2-4-7-12)10-17-14(18)13-8-5-9-16-15(13)19/h2-9,11H,10H2,1H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKeyXFJFYGYFACDCLV-LLVKDONJSA-N
MW304.44 g/mol
LogP3.65
Rot. Bonds5

About N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 96567887) has the molecular formula C15H16N2OS2 and a molecular weight of 304.44 g/mol. Its IUPAC name is N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID96567887
Molecular FormulaC15H16N2OS2
Molecular Weight304.44 g/mol
Exact Mass304.07
IUPAC NameN-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESC[C@H](CNC(=O)c1ccc[nH]c1=S)Sc1ccccc1
InChIInChI=1S/C15H16N2OS2/c1-11(20-12-6-3-2-4-7-12)10-17-14(18)13-8-5-9-16-15(13)19/h2-9,11H,10H2,1H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKeyXFJFYGYFACDCLV-LLVKDONJSA-N
XLogP3.65
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 110886952
N-[(2S)-2-(diethylamino)-2-phenylethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25482491
N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 43054344
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-(3,3-diphenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 9398159
N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111334735
N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111461175
N-(2-ethylhexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 42941260
N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111422579
N-[(2S)-2-(2-chlorophenyl)-2-methoxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99634092
N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38036526

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 96567887) is N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is C[C@H](CNC(=O)c1ccc[nH]c1=S)Sc1ccccc1.
What is the InChIKey of N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is XFJFYGYFACDCLV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N2OS2/c1-11(20-12-6-3-2-4-7-12)10-17-14(18)13-8-5-9-16-15(13)19/h2-9,11H,10H2,1H3,(H,16,19)(H,17,18)/t11-/m1/s1.
What are the key properties of N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 304.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 96567887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).