N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide

C14H16N2OS — CID 75467236

IUPACN-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide
SMILESN#CCCSc1ccccc1NC(=O)C1CCC1
InChIInChI=1S/C14H16N2OS/c15-9-4-10-18-13-8-2-1-7-12(13)16-14(17)11-5-3-6-11/h1-2,7-8,11H,3-6,10H2,(H,16,17)
InChIKeyFHSQWWIGMVFQEH-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.43
Rot. Bonds5

About N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide

N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide (PubChem CID 75467236) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide
PubChem CID75467236
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC NameN-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide
SMILESN#CCCSc1ccccc1NC(=O)C1CCC1
InChIInChI=1S/C14H16N2OS/c15-9-4-10-18-13-8-2-1-7-12(13)16-14(17)11-5-3-6-11/h1-2,7-8,11H,3-6,10H2,(H,16,17)
InChIKeyFHSQWWIGMVFQEH-UHFFFAOYSA-N
XLogP3.43
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethylsulfanylphenyl)cyclopentanecarboxamide
CID 94624117
(1R,2S,4S)-N-[2-(2-cyanoethylsulfanyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98160591
N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 75467301
(2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 97309349
N-(2-cyclopentylsulfanylphenyl)cyclobutanecarboxamide
CID 32562041
N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide
CID 75467270
N-[2-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 837694
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide
CID 75467297
N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylsulfonylbenzamide
CID 75467241
3-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]-4-methylbenzamide
CID 99840514
N-[2-(2-cyanoethylsulfanyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 4259217

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide (CID 75467236) is N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide is N#CCCSc1ccccc1NC(=O)C1CCC1.
What is the InChIKey of N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide?
The InChIKey is FHSQWWIGMVFQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c15-9-4-10-18-13-8-2-1-7-12(13)16-14(17)11-5-3-6-11/h1-2,7-8,11H,3-6,10H2,(H,16,17).
What are the key properties of N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide?
N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide has a molecular weight of 260.36 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 75467236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).