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

C22H26FNS2 — CID 58579807

IUPAC5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCCC(CC(C)C)S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1
InChIInChI=1S/C22H26FNS2/c1-4-20(16-17(2)3)26-22(24-19-8-6-5-7-9-19)14-15-25-21-12-10-18(23)11-13-21/h5-15,17,20H,4,16H2,1-3H3/b15-14?,24-22-
InChIKeyNMOXPVFJNRWFRY-UXBYOTHMSA-N
MW387.59 g/mol
LogP7.72
Rot. Bonds8

About 5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 58579807) has the molecular formula C22H26FNS2 and a molecular weight of 387.59 g/mol. Its IUPAC name is 5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Name5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID58579807
Molecular FormulaC22H26FNS2
Molecular Weight387.59 g/mol
Exact Mass387.15
IUPAC Name5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCCC(CC(C)C)S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1
InChIInChI=1S/C22H26FNS2/c1-4-20(16-17(2)3)26-22(24-19-8-6-5-7-9-19)14-15-25-21-12-10-18(23)11-13-21/h5-15,17,20H,4,16H2,1-3H3/b15-14?,24-22-
InChIKeyNMOXPVFJNRWFRY-UXBYOTHMSA-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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Frequently Asked Questions

What is the IUPAC name of 5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of 5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 58579807) is 5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for 5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for 5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is CCC(CC(C)C)S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1.
What is the InChIKey of 5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is NMOXPVFJNRWFRY-UXBYOTHMSA-N. The full InChI is InChI=1S/C22H26FNS2/c1-4-20(16-17(2)3)26-22(24-19-8-6-5-7-9-19)14-15-25-21-12-10-18(23)11-13-21/h5-15,17,20H,4,16H2,1-3H3/b15-14?,24-22-.
What are the key properties of 5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
5-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 5-methylhexan-3-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 58579807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).