N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

C13H16N2OS — CID 96663358

IUPACN-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCC#N)cc1
InChIInChI=1S/C13H16N2OS/c1-10(2)17-12-5-3-11(4-6-12)9-13(16)15-8-7-14/h3-6,10H,8-9H2,1-2H3,(H,15,16)
InChIKeyZCAWKMUMDFJOBC-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.37
Rot. Bonds5

About N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 96663358) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID96663358
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCC#N)cc1
InChIInChI=1S/C13H16N2OS/c1-10(2)17-12-5-3-11(4-6-12)9-13(16)15-8-7-14/h3-6,10H,8-9H2,1-2H3,(H,15,16)
InChIKeyZCAWKMUMDFJOBC-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 110771379
2-(4-chlorophenyl)-N-(cyanomethyl)acetamide
CID 4630629
2-(4-propan-2-ylsulfanylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 110771391
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 90575655
N-[(2S)-2-hydroxy-2-phenylpropyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 95368026
N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 90598039
N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 99981215
2-(4-propan-2-ylsulfanylphenyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide
CID 121131582
2-(methylamino)-N-[2-(4-propan-2-ylsulfanylphenyl)ethyl]acetamide
CID 115152034
N-[(2S)-2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 99876911
2-(4-propan-2-ylsulfanylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]acetamide
CID 91625907
N-[3-(3-methyl-1,2-oxazol-5-yl)propyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 119099345

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 96663358) is N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is CC(C)Sc1ccc(CC(=O)NCC#N)cc1.
What is the InChIKey of N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is ZCAWKMUMDFJOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-10(2)17-12-5-3-11(4-6-12)9-13(16)15-8-7-14/h3-6,10H,8-9H2,1-2H3,(H,15,16).
What are the key properties of N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 248.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 96663358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).