2-cyano-N-(3-methylsulfanylphenyl)butanamide

C12H14N2OS — CID 55207141

IUPAC2-cyano-N-(3-methylsulfanylphenyl)butanamide
SMILESCCC(C#N)C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C12H14N2OS/c1-3-9(8-13)12(15)14-10-5-4-6-11(7-10)16-2/h4-7,9H,3H2,1-2H3,(H,14,15)
InChIKeyGYSCASVTRJTEOC-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.90
Rot. Bonds4

About 2-cyano-N-(3-methylsulfanylphenyl)butanamide

2-cyano-N-(3-methylsulfanylphenyl)butanamide (PubChem CID 55207141) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-cyano-N-(3-methylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name2-cyano-N-(3-methylsulfanylphenyl)butanamide
PubChem CID55207141
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-cyano-N-(3-methylsulfanylphenyl)butanamide
SMILESCCC(C#N)C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C12H14N2OS/c1-3-9(8-13)12(15)14-10-5-4-6-11(7-10)16-2/h4-7,9H,3H2,1-2H3,(H,14,15)
InChIKeyGYSCASVTRJTEOC-UHFFFAOYSA-N
XLogP2.90
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-(3-hydroxyphenyl)butanamide
CID 107857394
(2S)-2-methylsulfanyl-N-(3-methylsulfanylphenyl)propanamide
CID 38886217
1-butan-2-yl-3-(3-methylsulfanylphenyl)urea
CID 17087558
2-methyl-3-(methylamino)-N-(3-methylsulfanylphenyl)propanamide;hydrochloride
CID 119671136
3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid
CID 64896435
1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839944
2-(diethylamino)-N-(3-methylsulfanylphenyl)-2-phenylacetamide
CID 56538563
(2S)-2-(3-chlorophenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 99952784
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
N-(4-cyanophenyl)-N'-(3-methylsulfanylphenyl)oxamide
CID 108519404
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119671133
2-(carbamoylamino)-N-(3-methylsulfanylphenyl)propanamide
CID 74646045

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-methylsulfanylphenyl)butanamide?
The IUPAC name of 2-cyano-N-(3-methylsulfanylphenyl)butanamide (CID 55207141) is 2-cyano-N-(3-methylsulfanylphenyl)butanamide.
What is the SMILES notation for 2-cyano-N-(3-methylsulfanylphenyl)butanamide?
The canonical SMILES for 2-cyano-N-(3-methylsulfanylphenyl)butanamide is CCC(C#N)C(=O)Nc1cccc(SC)c1.
What is the InChIKey of 2-cyano-N-(3-methylsulfanylphenyl)butanamide?
The InChIKey is GYSCASVTRJTEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-3-9(8-13)12(15)14-10-5-4-6-11(7-10)16-2/h4-7,9H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-cyano-N-(3-methylsulfanylphenyl)butanamide?
2-cyano-N-(3-methylsulfanylphenyl)butanamide has a molecular weight of 234.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-methylsulfanylphenyl)butanamide is sourced from PubChem (CID 55207141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).