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'}

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Related Compounds

6-fluoro-3-methylsulfanyl-2H-1,4-benzothiazine
CID 23342018
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 25102835
cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579758
cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 58579759
(2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579762
1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579765
1-ethyl-2-methylpentyl 3-(4-fluorophenylthio)-N-(phenyl)thioacrylimidate
CID 58579766
cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
CID 58579772
1-ethyl-2-methylbutyl 3-(4-fluorophenylthio)-N-(phenyl)thioacrylimidate
CID 58579775
(3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579783
cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
CID 58579784
cyclopropylmethyl 3-(4-fluorophenylthio)-N-(phenyl)thioacrylimidate
CID 58579786

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).