2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate

C21H22F3NS2 — CID 140521596

IUPAC2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
SMILESCc1ccc(/N=C(/C=CSc2ccc(C(F)(F)F)cc2)SCC(C)C)cc1
InChIInChI=1S/C21H22F3NS2/c1-15(2)14-27-20(25-18-8-4-16(3)5-9-18)12-13-26-19-10-6-17(7-11-19)21(22,23)24/h4-13,15H,14H2,1-3H3/b13-12?,25-20-
InChIKeyDSYHFFZUMRNQRJ-GVJXFWLXSA-N
MW409.54 g/mol
LogP7.74
Rot. Bonds6

About 2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate

2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate (PubChem CID 140521596) has the molecular formula C21H22F3NS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate.

Molecular Properties

Compound Name2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
PubChem CID140521596
Molecular FormulaC21H22F3NS2
Molecular Weight409.54 g/mol
Exact Mass409.11
IUPAC Name2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
SMILESCc1ccc(/N=C(/C=CSc2ccc(C(F)(F)F)cc2)SCC(C)C)cc1
InChIInChI=1S/C21H22F3NS2/c1-15(2)14-27-20(25-18-8-4-16(3)5-9-18)12-13-26-19-10-6-17(7-11-19)21(22,23)24/h4-13,15H,14H2,1-3H3/b13-12?,25-20-
InChIKeyDSYHFFZUMRNQRJ-GVJXFWLXSA-N
XLogP7.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 57.74
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 2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
The IUPAC name of 2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate (CID 140521596) is 2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate.
What is the SMILES notation for 2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
The canonical SMILES for 2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate is Cc1ccc(/N=C(/C=CSc2ccc(C(F)(F)F)cc2)SCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
The InChIKey is DSYHFFZUMRNQRJ-GVJXFWLXSA-N. The full InChI is InChI=1S/C21H22F3NS2/c1-15(2)14-27-20(25-18-8-4-16(3)5-9-18)12-13-26-19-10-6-17(7-11-19)21(22,23)24/h4-13,15H,14H2,1-3H3/b13-12?,25-20-.
What are the key properties of 2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate has a molecular weight of 409.54 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate is sourced from PubChem (CID 140521596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).