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

C15H16N2OS2 — CID 43054344

IUPACN-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCCCSc1ccccc1)c1ccc[nH]c1=S
InChIInChI=1S/C15H16N2OS2/c18-14(13-8-4-9-17-15(13)19)16-10-5-11-20-12-6-2-1-3-7-12/h1-4,6-9H,5,10-11H2,(H,16,18)(H,17,19)
InChIKeyRXRJGXNMQDGACC-UHFFFAOYSA-N
MW304.44 g/mol
LogP3.66
Rot. Bonds6

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

N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 43054344) has the molecular formula C15H16N2OS2 and a molecular weight of 304.44 g/mol. Its IUPAC name is N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID43054344
Molecular FormulaC15H16N2OS2
Molecular Weight304.44 g/mol
Exact Mass304.07
IUPAC NameN-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCCCSc1ccccc1)c1ccc[nH]c1=S
InChIInChI=1S/C15H16N2OS2/c18-14(13-8-4-9-17-15(13)19)16-10-5-11-20-12-6-2-1-3-7-12/h1-4,6-9H,5,10-11H2,(H,16,18)(H,17,19)
InChIKeyRXRJGXNMQDGACC-UHFFFAOYSA-N
XLogP3.66
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 78855806
N-(3,3-diphenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 9398159
N-(2-aminoethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 130634637
N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 96567887
N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38036526
2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate
CID 18717838
2-hydroxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887658
2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide
CID 38568099
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 35991644
N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111461175
N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111334735
2-(2-cyanophenyl)sulfanyl-N-(3-phenylsulfanylpropyl)benzamide
CID 38769783

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 43054344) is N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NCCCSc1ccccc1)c1ccc[nH]c1=S.
What is the InChIKey of N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is RXRJGXNMQDGACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS2/c18-14(13-8-4-9-17-15(13)19)16-10-5-11-20-12-6-2-1-3-7-12/h1-4,6-9H,5,10-11H2,(H,16,18)(H,17,19).
What are the key properties of N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 304.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 43054344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).