N-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide

C16H16N2OS — CID 3240768

IUPACN-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide
SMILESC=CCSc1ncccc1C(=O)NCc1ccccc1
InChIInChI=1S/C16H16N2OS/c1-2-11-20-16-14(9-6-10-17-16)15(19)18-12-13-7-4-3-5-8-13/h2-10H,1,11-12H2,(H,18,19)
InChIKeyVTUGAGOPJRFPMD-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.29
Rot. Bonds6

About N-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide

N-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide (PubChem CID 3240768) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is N-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide
PubChem CID3240768
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC NameN-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide
SMILESC=CCSc1ncccc1C(=O)NCc1ccccc1
InChIInChI=1S/C16H16N2OS/c1-2-11-20-16-14(9-6-10-17-16)15(19)18-12-13-7-4-3-5-8-13/h2-10H,1,11-12H2,(H,18,19)
InChIKeyVTUGAGOPJRFPMD-UHFFFAOYSA-N
XLogP3.29
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide (CID 3240768) is N-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide is C=CCSc1ncccc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide?
The InChIKey is VTUGAGOPJRFPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-2-11-20-16-14(9-6-10-17-16)15(19)18-12-13-7-4-3-5-8-13/h2-10H,1,11-12H2,(H,18,19).
What are the key properties of N-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide?
N-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide has a molecular weight of 284.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-prop-2-enylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 3240768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).