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

C22H24FNS2 — CID 58579783

IUPAC(3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCC1CCCC(S/C(C=CSc2ccc(F)cc2)=N/c2ccccc2)C1
InChIInChI=1S/C22H24FNS2/c1-17-6-5-9-21(16-17)26-22(24-19-7-3-2-4-8-19)14-15-25-20-12-10-18(23)11-13-20/h2-4,7-8,10-15,17,21H,5-6,9,16H2,1H3/b15-14?,24-22+
InChIKeyCVEVETHWCIKSLY-LYFYZQSSSA-N
MW385.57 g/mol
LogP7.47
Rot. Bonds5

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

(3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 58579783) has the molecular formula C22H24FNS2 and a molecular weight of 385.57 g/mol. Its IUPAC name is (3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID58579783
Molecular FormulaC22H24FNS2
Molecular Weight385.57 g/mol
Exact Mass385.13
IUPAC Name(3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCC1CCCC(S/C(C=CSc2ccc(F)cc2)=N/c2ccccc2)C1
InChIInChI=1S/C22H24FNS2/c1-17-6-5-9-21(16-17)26-22(24-19-7-3-2-4-8-19)14-15-25-20-12-10-18(23)11-13-20/h2-4,7-8,10-15,17,21H,5-6,9,16H2,1H3/b15-14?,24-22+
InChIKeyCVEVETHWCIKSLY-LYFYZQSSSA-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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Related Compounds

(2S,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine
CID 12716371
2-(4-Fluorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 16069733
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 25102835
ethyl N-phenyl-4-fluorobenzenecarboximidothioate
CID 58426406
2,3-dihydro-1H-inden-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579751
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-(3-chlorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
CID 58579767
cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
CID 58579772

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of (3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 58579783) is (3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for (3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for (3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is CC1CCCC(S/C(C=CSc2ccc(F)cc2)=N/c2ccccc2)C1.
What is the InChIKey of (3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is CVEVETHWCIKSLY-LYFYZQSSSA-N. The full InChI is InChI=1S/C22H24FNS2/c1-17-6-5-9-21(16-17)26-22(24-19-7-3-2-4-8-19)14-15-25-20-12-10-18(23)11-13-20/h2-4,7-8,10-15,17,21H,5-6,9,16H2,1H3/b15-14?,24-22+.
What are the key properties of (3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
(3-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 (3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 58579783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).