cyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate

C23H24F3NS2 — CID 59648472

IUPACcyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
SMILESFC(F)(F)c1cccc(SC=C/C(=N/c2ccccc2)SCC2CCCCC2)c1
InChIInChI=1S/C23H24F3NS2/c24-23(25,26)19-10-7-13-21(16-19)28-15-14-22(27-20-11-5-2-6-12-20)29-17-18-8-3-1-4-9-18/h2,5-7,10-16,18H,1,3-4,8-9,17H2/b15-14?,27-22-
InChIKeySIWYELYBLJPJDJ-FVAFQCKFSA-N
MW435.58 g/mol
LogP8.35
Rot. Bonds6

About cyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate

cyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate (PubChem CID 59648472) has the molecular formula C23H24F3NS2 and a molecular weight of 435.58 g/mol. Its IUPAC name is cyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate.

Molecular Properties

Compound Namecyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
PubChem CID59648472
Molecular FormulaC23H24F3NS2
Molecular Weight435.58 g/mol
Exact Mass435.13
IUPAC Namecyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
SMILESFC(F)(F)c1cccc(SC=C/C(=N/c2ccccc2)SCC2CCCCC2)c1
InChIInChI=1S/C23H24F3NS2/c24-23(25,26)19-10-7-13-21(16-19)28-15-14-22(27-20-11-5-2-6-12-20)29-17-18-8-3-1-4-9-18/h2,5-7,10-16,18H,1,3-4,8-9,17H2/b15-14?,27-22-
InChIKeySIWYELYBLJPJDJ-FVAFQCKFSA-N
XLogP8.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 58.35
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

phenyl 1-phenylselanyl-N-[4-(trifluoromethyl)phenyl]methanimidothioate
CID 16102199
(2S,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine
CID 12716371
3-methylsulfanyl-7-(trifluoromethyl)-2H-1,4-benzothiazine
CID 20072348
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 25102835
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-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
CID 58579772
cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579774

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
The IUPAC name of cyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate (CID 59648472) is cyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate.
What is the SMILES notation for cyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
The canonical SMILES for cyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate is FC(F)(F)c1cccc(SC=C/C(=N/c2ccccc2)SCC2CCCCC2)c1.
What is the InChIKey of cyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
The InChIKey is SIWYELYBLJPJDJ-FVAFQCKFSA-N. The full InChI is InChI=1S/C23H24F3NS2/c24-23(25,26)19-10-7-13-21(16-19)28-15-14-22(27-20-11-5-2-6-12-20)29-17-18-8-3-1-4-9-18/h2,5-7,10-16,18H,1,3-4,8-9,17H2/b15-14?,27-22-.
What are the key properties of cyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
cyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate has a molecular weight of 435.58 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate is sourced from PubChem (CID 59648472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).