[(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate

C26H30FNOS — CID 140521515

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate
SMILESCC(C)=CCC/C(C)=C/CO/C(C=CSc1ccc(F)cc1)=N/c1ccc(C)cc1
InChIInChI=1S/C26H30FNOS/c1-20(2)6-5-7-21(3)16-18-29-26(28-24-12-8-22(4)9-13-24)17-19-30-25-14-10-23(27)11-15-25/h6,8-17,19H,5,7,18H2,1-4H3/b19-17?,21-16+,28-26+
InChIKeyXXXDGZWJWOGCCR-IYRGSFGMSA-N
MW423.60 g/mol
LogP8.18
Rot. Bonds9

About [(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate

[(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate (PubChem CID 140521515) has the molecular formula C26H30FNOS and a molecular weight of 423.60 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate
PubChem CID140521515
Molecular FormulaC26H30FNOS
Molecular Weight423.60 g/mol
Exact Mass423.20
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate
SMILESCC(C)=CCC/C(C)=C/CO/C(C=CSc1ccc(F)cc1)=N/c1ccc(C)cc1
InChIInChI=1S/C26H30FNOS/c1-20(2)6-5-7-21(3)16-18-29-26(28-24-12-8-22(4)9-13-24)17-19-30-25-14-10-23(27)11-15-25/h6,8-17,19H,5,7,18H2,1-4H3/b19-17?,21-16+,28-26+
InChIKeyXXXDGZWJWOGCCR-IYRGSFGMSA-N
XLogP8.18
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 58.18
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(4-fluorophenyl)sulfanylmethylidene]-4,4-dimethyl-N-(4-methylphenyl)oxolan-2-imine
CID 67963122
ethyl N-(4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-enimidate
CID 68489612
cyclohexyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 69126626
pentyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 69128431
2-methylpropyl 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 69128597
3-[(4-fluorophenyl)sulfanylmethylidene]-4,4-dimethyl-N-(4-methylphenyl)oxolan-2-imine
CID 77439569
N-(6-{[(2,4-difluorophenyl)sulphanyl]methylene}-3-ethoxycyclohex-2-en-1-ylidene)-4-methylaniline
CID 86702349
(E)-1-cyclohexyl-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
CID 87603253
(E)-1-(4-fluorophenyl)sulfanyl-4,4-dimethyl-N-(4-methylphenyl)pent-1-en-3-imine
CID 87603793
6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
CID 88533740
(6Z)-6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
CID 89905354
(3E)-3-[(4-fluorophenyl)sulfanylmethylidene]-N-(4-methylphenyl)oxan-2-imine
CID 89910587

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate (CID 140521515) is [(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate is CC(C)=CCC/C(C)=C/CO/C(C=CSc1ccc(F)cc1)=N/c1ccc(C)cc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate?
The InChIKey is XXXDGZWJWOGCCR-IYRGSFGMSA-N. The full InChI is InChI=1S/C26H30FNOS/c1-20(2)6-5-7-21(3)16-18-29-26(28-24-12-8-22(4)9-13-24)17-19-30-25-14-10-23(27)11-15-25/h6,8-17,19H,5,7,18H2,1-4H3/b19-17?,21-16+,28-26+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate has a molecular weight of 423.60 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-enimidate is sourced from PubChem (CID 140521515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).