N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide

C16H14N2OS — CID 107028125

IUPACN-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide
SMILESN#CCc1ccc(NC(=O)Cc2ccc(S)cc2)cc1
InChIInChI=1S/C16H14N2OS/c17-10-9-12-1-5-14(6-2-12)18-16(19)11-13-3-7-15(20)8-4-13/h1-8,20H,9,11H2,(H,18,19)
InChIKeyVSPLDSORRWMJAP-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.22
Rot. Bonds4

About N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide

N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide (PubChem CID 107028125) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide
PubChem CID107028125
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide
SMILESN#CCc1ccc(NC(=O)Cc2ccc(S)cc2)cc1
InChIInChI=1S/C16H14N2OS/c17-10-9-12-1-5-14(6-2-12)18-16(19)11-13-3-7-15(20)8-4-13/h1-8,20H,9,11H2,(H,18,19)
InChIKeyVSPLDSORRWMJAP-UHFFFAOYSA-N
XLogP3.22
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
N-[4-(cyanomethyl)phenyl]-2-(4-phenylphenyl)acetamide
CID 26374350
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide
CID 107908863
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid
CID 2811968
2-(5-amino-2-pyridinyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 107337812
N-(3,4-dichlorophenyl)-2-(4-sulfanylphenyl)acetamide
CID 107020559
3-(4-aminophenyl)-N-[4-(cyanomethyl)phenyl]propanamide
CID 62302853

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide (CID 107028125) is N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide is N#CCc1ccc(NC(=O)Cc2ccc(S)cc2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide?
The InChIKey is VSPLDSORRWMJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c17-10-9-12-1-5-14(6-2-12)18-16(19)11-13-3-7-15(20)8-4-13/h1-8,20H,9,11H2,(H,18,19).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide?
N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide has a molecular weight of 282.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide is sourced from PubChem (CID 107028125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).