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

C22H26FNS2 — CID 58579790

IUPAC3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCCCC(C)C(C)S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1
InChIInChI=1S/C22H26FNS2/c1-4-8-17(2)18(3)26-22(24-20-9-6-5-7-10-20)15-16-25-21-13-11-19(23)12-14-21/h5-7,9-18H,4,8H2,1-3H3/b16-15?,24-22-
InChIKeyFHUNXXMCCPEDNV-KVQNRFHPSA-N
MW387.59 g/mol
LogP7.72
Rot. Bonds8

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

3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 58579790) has the molecular formula C22H26FNS2 and a molecular weight of 387.59 g/mol. Its IUPAC name is 3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Name3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID58579790
Molecular FormulaC22H26FNS2
Molecular Weight387.59 g/mol
Exact Mass387.15
IUPAC Name3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCCCC(C)C(C)S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1
InChIInChI=1S/C22H26FNS2/c1-4-8-17(2)18(3)26-22(24-20-9-6-5-7-10-20)15-16-25-21-13-11-19(23)12-14-21/h5-7,9-18H,4,8H2,1-3H3/b16-15?,24-22-
InChIKeyFHUNXXMCCPEDNV-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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Frequently Asked Questions

What is the IUPAC name of 3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of 3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 58579790) is 3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for 3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for 3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is CCCC(C)C(C)S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1.
What is the InChIKey of 3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is FHUNXXMCCPEDNV-KVQNRFHPSA-N. The full InChI is InChI=1S/C22H26FNS2/c1-4-8-17(2)18(3)26-22(24-20-9-6-5-7-10-20)15-16-25-21-13-11-19(23)12-14-21/h5-7,9-18H,4,8H2,1-3H3/b16-15?,24-22-.
What are the key properties of 3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
3-methylhexan-2-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 3-methylhexan-2-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 58579790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).