3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine

C24H17F6NS — CID 173118018

IUPAC3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
SMILESCc1ccc(SC(=C/C=N/c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H17F6NS/c1-16-2-12-21(13-3-16)32-22(17-4-6-18(7-5-17)23(25,26)27)14-15-31-20-10-8-19(9-11-20)24(28,29)30/h2-15H,1H3/b22-14?,31-15+
InChIKeyXVGGWUXBGDEOQU-PUOBCTHGSA-N
MW465.46 g/mol
LogP8.57
Rot. Bonds5

About 3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine

3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine (PubChem CID 173118018) has the molecular formula C24H17F6NS and a molecular weight of 465.46 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
PubChem CID173118018
Molecular FormulaC24H17F6NS
Molecular Weight465.46 g/mol
Exact Mass465.10
IUPAC Name3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
SMILESCc1ccc(SC(=C/C=N/c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H17F6NS/c1-16-2-12-21(13-3-16)32-22(17-4-6-18(7-5-17)23(25,26)27)14-15-31-20-10-8-19(9-11-20)24(28,29)30/h2-15H,1H3/b22-14?,31-15+
InChIKeyXVGGWUXBGDEOQU-PUOBCTHGSA-N
XLogP8.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine (CID 173118018) is 3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine is Cc1ccc(SC(=C/C=N/c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
The InChIKey is XVGGWUXBGDEOQU-PUOBCTHGSA-N. The full InChI is InChI=1S/C24H17F6NS/c1-16-2-12-21(13-3-16)32-22(17-4-6-18(7-5-17)23(25,26)27)14-15-31-20-10-8-19(9-11-20)24(28,29)30/h2-15H,1H3/b22-14?,31-15+.
What are the key properties of 3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine has a molecular weight of 465.46 g/mol, XLogP of 8.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-en-1-imine is sourced from PubChem (CID 173118018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).