cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

C20H20FNS2 — CID 58579774

IUPACcyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESFc1ccc(SC=C/C(=N/c2ccccc2)SCC2CCC2)cc1
InChIInChI=1S/C20H20FNS2/c21-17-9-11-19(12-10-17)23-14-13-20(24-15-16-5-4-6-16)22-18-7-2-1-3-8-18/h1-3,7-14,16H,4-6,15H2/b14-13?,22-20-
InChIKeyJTZQKFVBIYTZFZ-COIBMRQXSA-N
MW357.52 g/mol
LogP6.70
Rot. Bonds6

About cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 58579774) has the molecular formula C20H20FNS2 and a molecular weight of 357.52 g/mol. Its IUPAC name is cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Namecyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID58579774
Molecular FormulaC20H20FNS2
Molecular Weight357.52 g/mol
Exact Mass357.10
IUPAC Namecyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESFc1ccc(SC=C/C(=N/c2ccccc2)SCC2CCC2)cc1
InChIInChI=1S/C20H20FNS2/c21-17-9-11-19(12-10-17)23-14-13-20(24-15-16-5-4-6-16)22-18-7-2-1-3-8-18/h1-3,7-14,16H,4-6,15H2/b14-13?,22-20-
InChIKeyJTZQKFVBIYTZFZ-COIBMRQXSA-N
XLogP6.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 58579774) is cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is Fc1ccc(SC=C/C(=N/c2ccccc2)SCC2CCC2)cc1.
What is the InChIKey of cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is JTZQKFVBIYTZFZ-COIBMRQXSA-N. The full InChI is InChI=1S/C20H20FNS2/c21-17-9-11-19(12-10-17)23-14-13-20(24-15-16-5-4-6-16)22-18-7-2-1-3-8-18/h1-3,7-14,16H,4-6,15H2/b14-13?,22-20-.
What are the key properties of cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 357.52 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 58579774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).