4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

C22H26FNS2 — CID 58579775

IUPAC4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCCC(C)C(CC)S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1
InChIInChI=1S/C22H26FNS2/c1-4-17(3)21(5-2)26-22(24-19-9-7-6-8-10-19)15-16-25-20-13-11-18(23)12-14-20/h6-17,21H,4-5H2,1-3H3/b16-15?,24-22-
InChIKeyUEJMSYUCJARFFY-KVQNRFHPSA-N
MW387.59 g/mol
LogP7.72
Rot. Bonds8

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

4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 58579775) has the molecular formula C22H26FNS2 and a molecular weight of 387.59 g/mol. Its IUPAC name is 4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Name4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID58579775
Molecular FormulaC22H26FNS2
Molecular Weight387.59 g/mol
Exact Mass387.15
IUPAC Name4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCCC(C)C(CC)S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1
InChIInChI=1S/C22H26FNS2/c1-4-17(3)21(5-2)26-22(24-19-9-7-6-8-10-19)15-16-25-20-13-11-18(23)12-14-20/h6-17,21H,4-5H2,1-3H3/b16-15?,24-22-
InChIKeyUEJMSYUCJARFFY-KVQNRFHPSA-N
XLogP7.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 57.72
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

4-(4-Fluorophenyl)-2-methyl-2,3-dihydro-1,5-benzothiazepine
CID 615342
6-fluoro-3-methylsulfanyl-2H-1,4-benzothiazine
CID 23342018
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
cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579758
cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 58579759
cyclohexylmethyl N-(4-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate
CID 58579761
(2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579762
cyclohexylmethyl N-(3-fluorophenyl)-3-trimethylsilylprop-2-ynimidothioate
CID 58579764
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

Frequently Asked Questions

What is the IUPAC name of 4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of 4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 58579775) is 4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for 4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for 4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is CCC(C)C(CC)S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1.
What is the InChIKey of 4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is UEJMSYUCJARFFY-KVQNRFHPSA-N. The full InChI is InChI=1S/C22H26FNS2/c1-4-17(3)21(5-2)26-22(24-19-9-7-6-8-10-19)15-16-25-20-13-11-18(23)12-14-20/h6-17,21H,4-5H2,1-3H3/b16-15?,24-22-.
What are the key properties of 4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 387.59 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 58579775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).