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

C22H24FNS2 — CID 58579762

IUPAC(2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCC1CCCCC1S/C(C=CSc1ccc(F)cc1)=N/c1ccccc1
InChIInChI=1S/C22H24FNS2/c1-17-7-5-6-10-21(17)26-22(24-19-8-3-2-4-9-19)15-16-25-20-13-11-18(23)12-14-20/h2-4,8-9,11-17,21H,5-7,10H2,1H3/b16-15?,24-22+
InChIKeyOZJQTUIMARUTON-AODJLUEHSA-N
MW385.57 g/mol
LogP7.47
Rot. Bonds5

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

(2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 58579762) has the molecular formula C22H24FNS2 and a molecular weight of 385.57 g/mol. Its IUPAC name is (2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID58579762
Molecular FormulaC22H24FNS2
Molecular Weight385.57 g/mol
Exact Mass385.13
IUPAC Name(2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCC1CCCCC1S/C(C=CSc1ccc(F)cc1)=N/c1ccccc1
InChIInChI=1S/C22H24FNS2/c1-17-7-5-6-10-21(17)26-22(24-19-8-3-2-4-9-19)15-16-25-20-13-11-18(23)12-14-20/h2-4,8-9,11-17,21H,5-7,10H2,1H3/b16-15?,24-22+
InChIKeyOZJQTUIMARUTON-AODJLUEHSA-N
XLogP7.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 57.47
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 (2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of (2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 58579762) is (2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for (2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for (2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is CC1CCCCC1S/C(C=CSc1ccc(F)cc1)=N/c1ccccc1.
What is the InChIKey of (2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is OZJQTUIMARUTON-AODJLUEHSA-N. The full InChI is InChI=1S/C22H24FNS2/c1-17-7-5-6-10-21(17)26-22(24-19-8-3-2-4-9-19)15-16-25-20-13-11-18(23)12-14-20/h2-4,8-9,11-17,21H,5-7,10H2,1H3/b16-15?,24-22+.
What are the key properties of (2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
(2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 385.57 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 58579762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).