N-(1-cyanobutyl)-2-phenylsulfanylacetamide

C13H16N2OS — CID 78917962

IUPACN-(1-cyanobutyl)-2-phenylsulfanylacetamide
SMILESCCCC(C#N)NC(=O)CSc1ccccc1
InChIInChI=1S/C13H16N2OS/c1-2-6-11(9-14)15-13(16)10-17-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,10H2,1H3,(H,15,16)
InChIKeyUUISCOYKNXWRHU-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.59
Rot. Bonds6

About N-(1-cyanobutyl)-2-phenylsulfanylacetamide

N-(1-cyanobutyl)-2-phenylsulfanylacetamide (PubChem CID 78917962) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(1-cyanobutyl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(1-cyanobutyl)-2-phenylsulfanylacetamide
PubChem CID78917962
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(1-cyanobutyl)-2-phenylsulfanylacetamide
SMILESCCCC(C#N)NC(=O)CSc1ccccc1
InChIInChI=1S/C13H16N2OS/c1-2-6-11(9-14)15-13(16)10-17-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,10H2,1H3,(H,15,16)
InChIKeyUUISCOYKNXWRHU-UHFFFAOYSA-N
XLogP2.59
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminopentan-2-yl)-2-phenylsulfanylacetamide
CID 65191100
N-(1-cyanopropan-2-yl)-2-phenylsulfanylacetamide
CID 78991804
N-(1-cyanobutyl)-2-(2-methylphenyl)acetamide
CID 61119098
N-(1-aminobutan-2-yl)-2-phenylsulfanylacetamide
CID 65193463
N-[(1S)-1-phenylpropyl]-2-phenylsulfanylacetamide
CID 94013315
phenyl N-(1-cyanobutyl)carbamate
CID 61122017
ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate
CID 121015373
N-[(2R)-1-hydroxypropan-2-yl]-2-phenylsulfanylacetamide
CID 79031593
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
N-[(2R)-3-methylbutan-2-yl]-2-phenylsulfanylacetamide
CID 94223671
2-(4-bromophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 18290915
3-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43240764

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutyl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(1-cyanobutyl)-2-phenylsulfanylacetamide (CID 78917962) is N-(1-cyanobutyl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(1-cyanobutyl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(1-cyanobutyl)-2-phenylsulfanylacetamide is CCCC(C#N)NC(=O)CSc1ccccc1.
What is the InChIKey of N-(1-cyanobutyl)-2-phenylsulfanylacetamide?
The InChIKey is UUISCOYKNXWRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-6-11(9-14)15-13(16)10-17-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,10H2,1H3,(H,15,16).
What are the key properties of N-(1-cyanobutyl)-2-phenylsulfanylacetamide?
N-(1-cyanobutyl)-2-phenylsulfanylacetamide has a molecular weight of 248.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutyl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 78917962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).