cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate

C22H23F2NS2 — CID 58579784

IUPACcyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
SMILESFc1ccc(SC=C/C(=N\c2cccc(F)c2)SCC2CCCCC2)cc1
InChIInChI=1S/C22H23F2NS2/c23-18-9-11-21(12-10-18)26-14-13-22(25-20-8-4-7-19(24)15-20)27-16-17-5-2-1-3-6-17/h4,7-15,17H,1-3,5-6,16H2/b14-13?,25-22+
InChIKeyZWDBIZXWSQRABN-GLGZCROCSA-N
MW403.56 g/mol
LogP7.61
Rot. Bonds6

About cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate

cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate (PubChem CID 58579784) has the molecular formula C22H23F2NS2 and a molecular weight of 403.56 g/mol. Its IUPAC name is cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate.

Molecular Properties

Compound Namecyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
PubChem CID58579784
Molecular FormulaC22H23F2NS2
Molecular Weight403.56 g/mol
Exact Mass403.12
IUPAC Namecyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
SMILESFc1ccc(SC=C/C(=N\c2cccc(F)c2)SCC2CCCCC2)cc1
InChIInChI=1S/C22H23F2NS2/c23-18-9-11-21(12-10-18)26-14-13-22(25-20-8-4-7-19(24)15-20)27-16-17-5-2-1-3-6-17/h4,7-15,17H,1-3,5-6,16H2/b14-13?,25-22+
InChIKeyZWDBIZXWSQRABN-GLGZCROCSA-N
XLogP7.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 57.61
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
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
cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579774

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate?
The IUPAC name of cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate (CID 58579784) is cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate.
What is the SMILES notation for cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate?
The canonical SMILES for cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate is Fc1ccc(SC=C/C(=N\c2cccc(F)c2)SCC2CCCCC2)cc1.
What is the InChIKey of cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate?
The InChIKey is ZWDBIZXWSQRABN-GLGZCROCSA-N. The full InChI is InChI=1S/C22H23F2NS2/c23-18-9-11-21(12-10-18)26-14-13-22(25-20-8-4-7-19(24)15-20)27-16-17-5-2-1-3-6-17/h4,7-15,17H,1-3,5-6,16H2/b14-13?,25-22+.
What are the key properties of cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate?
cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate has a molecular weight of 403.56 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate is sourced from PubChem (CID 58579784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).