cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate

C21H23NS2 — CID 69128647

IUPACcyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
SMILESCc1ccc(/N=C(\C=CSc2ccccc2)SC2CCCC2)cc1
InChIInChI=1S/C21H23NS2/c1-17-11-13-18(14-12-17)22-21(24-20-9-5-6-10-20)15-16-23-19-7-3-2-4-8-19/h2-4,7-8,11-16,20H,5-6,9-10H2,1H3/b16-15?,22-21+
InChIKeyJLNVNJKGOBQNMO-CHESHPCLSA-N
MW353.56 g/mol
LogP7.01
Rot. Bonds5

About cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate

cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate (PubChem CID 69128647) has the molecular formula C21H23NS2 and a molecular weight of 353.56 g/mol. Its IUPAC name is cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate.

Molecular Properties

Compound Namecyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
PubChem CID69128647
Molecular FormulaC21H23NS2
Molecular Weight353.56 g/mol
Exact Mass353.13
IUPAC Namecyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
SMILESCc1ccc(/N=C(\C=CSc2ccccc2)SC2CCCC2)cc1
InChIInChI=1S/C21H23NS2/c1-17-11-13-18(14-12-17)22-21(24-20-9-5-6-10-20)15-16-23-19-7-3-2-4-8-19/h2-4,7-8,11-16,20H,5-6,9-10H2,1H3/b16-15?,22-21+
InChIKeyJLNVNJKGOBQNMO-CHESHPCLSA-N
XLogP7.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.56
LogP ≤ 57.01
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 cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate?
The IUPAC name of cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate (CID 69128647) is cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate.
What is the SMILES notation for cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate?
The canonical SMILES for cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate is Cc1ccc(/N=C(\C=CSc2ccccc2)SC2CCCC2)cc1.
What is the InChIKey of cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate?
The InChIKey is JLNVNJKGOBQNMO-CHESHPCLSA-N. The full InChI is InChI=1S/C21H23NS2/c1-17-11-13-18(14-12-17)22-21(24-20-9-5-6-10-20)15-16-23-19-7-3-2-4-8-19/h2-4,7-8,11-16,20H,5-6,9-10H2,1H3/b16-15?,22-21+.
What are the key properties of cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate?
cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate has a molecular weight of 353.56 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate is sourced from PubChem (CID 69128647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).