1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate

C25H24FNS2 — CID 140521525

IUPAC1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCCC(S/C(C=CSc1ccc(F)cc1)=N/c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H24FNS2/c1-3-24(20-7-5-4-6-8-20)29-25(27-22-13-9-19(2)10-14-22)17-18-28-23-15-11-21(26)12-16-23/h4-18,24H,3H2,1-2H3/b18-17?,27-25+
InChIKeyNWYDBBOXNDSVEB-FHSBBDARSA-N
MW421.61 g/mol
LogP8.35
Rot. Bonds7

About 1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate

1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate (PubChem CID 140521525) has the molecular formula C25H24FNS2 and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate.

Molecular Properties

Compound Name1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
PubChem CID140521525
Molecular FormulaC25H24FNS2
Molecular Weight421.61 g/mol
Exact Mass421.13
IUPAC Name1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCCC(S/C(C=CSc1ccc(F)cc1)=N/c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H24FNS2/c1-3-24(20-7-5-4-6-8-20)29-25(27-22-13-9-19(2)10-14-22)17-18-28-23-15-11-21(26)12-16-23/h4-18,24H,3H2,1-2H3/b18-17?,27-25+
InChIKeyNWYDBBOXNDSVEB-FHSBBDARSA-N
XLogP8.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
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

5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579807
3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579812
cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 69126626
benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 140521534
1-(2,5-difluorophenyl)-3-(4-methylphenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 91015927
1-(2,4-difluorophenyl)-N-(4-methylphenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-imine
CID 91010763
cyclopentyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 69128647
(E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
CID 87603435
(E)-1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-en-1-imine
CID 25261838
3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)-N-phenylprop-2-en-1-imine
CID 90986507
(E)-1-(3-fluorophenyl)-N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-en-1-imine
CID 87603755
2-methylpropyl 3-(2-chlorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 140521509

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The IUPAC name of 1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate (CID 140521525) is 1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate.
What is the SMILES notation for 1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The canonical SMILES for 1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate is CCC(S/C(C=CSc1ccc(F)cc1)=N/c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
The InChIKey is NWYDBBOXNDSVEB-FHSBBDARSA-N. The full InChI is InChI=1S/C25H24FNS2/c1-3-24(20-7-5-4-6-8-20)29-25(27-22-13-9-19(2)10-14-22)17-18-28-23-15-11-21(26)12-16-23/h4-18,24H,3H2,1-2H3/b18-17?,27-25+.
What are the key properties of 1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate?
1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate has a molecular weight of 421.61 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate is sourced from PubChem (CID 140521525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).