2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide

C13H16N2OS — CID 47166085

IUPAC2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSCC#N)cc1
InChIInChI=1S/C13H16N2OS/c1-10(2)11-3-5-12(6-4-11)15-13(16)9-17-8-7-14/h3-6,10H,8-9H2,1-2H3,(H,15,16)
InChIKeyOKRCRYCMXRVLLV-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.01
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide

2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 47166085) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
PubChem CID47166085
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSCC#N)cc1
InChIInChI=1S/C13H16N2OS/c1-10(2)11-3-5-12(6-4-11)15-13(16)9-17-8-7-14/h3-6,10H,8-9H2,1-2H3,(H,15,16)
InChIKeyOKRCRYCMXRVLLV-UHFFFAOYSA-N
XLogP3.01
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide
CID 43071670
2-(2-hydroxyethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 43392397
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43069113
2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 43171904
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 7746783
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide
CID 39909047
2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 43069042
3-cyano-N-(4-propan-2-ylphenyl)butanamide
CID 82115706
2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide
CID 39909937
2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 52736699
2-[(2-methylphenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 875299
2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
CID 60919629

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide (CID 47166085) is 2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSCC#N)cc1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is OKRCRYCMXRVLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-10(2)11-3-5-12(6-4-11)15-13(16)9-17-8-7-14/h3-6,10H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide?
2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 248.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 47166085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).