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

C21H22FNS2 — CID 58579758

IUPACcyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESFc1ccc(SC=C/C(=N/c2ccccc2)SCC2CCCC2)cc1
InChIInChI=1S/C21H22FNS2/c22-18-10-12-20(13-11-18)24-15-14-21(23-19-8-2-1-3-9-19)25-16-17-6-4-5-7-17/h1-3,8-15,17H,4-7,16H2/b15-14?,23-21-
InChIKeyISFVMRPRCQIPFF-OOBMQLTQSA-N
MW371.55 g/mol
LogP7.09
Rot. Bonds6

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

cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 58579758) has the molecular formula C21H22FNS2 and a molecular weight of 371.55 g/mol. Its IUPAC name is cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Namecyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID58579758
Molecular FormulaC21H22FNS2
Molecular Weight371.55 g/mol
Exact Mass371.12
IUPAC Namecyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESFc1ccc(SC=C/C(=N/c2ccccc2)SCC2CCCC2)cc1
InChIInChI=1S/C21H22FNS2/c22-18-10-12-20(13-11-18)24-15-14-21(23-19-8-2-1-3-9-19)25-16-17-6-4-5-7-17/h1-3,8-15,17H,4-7,16H2/b15-14?,23-21-
InChIKeyISFVMRPRCQIPFF-OOBMQLTQSA-N
XLogP7.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 57.09
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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Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 58579758) is cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is Fc1ccc(SC=C/C(=N/c2ccccc2)SCC2CCCC2)cc1.
What is the InChIKey of cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is ISFVMRPRCQIPFF-OOBMQLTQSA-N. The full InChI is InChI=1S/C21H22FNS2/c22-18-10-12-20(13-11-18)24-15-14-21(23-19-8-2-1-3-9-19)25-16-17-6-4-5-7-17/h1-3,8-15,17H,4-7,16H2/b15-14?,23-21-.
What are the key properties of cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 371.55 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 58579758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).