(Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine

C24H20F3NS — CID 102042713

IUPAC(Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine
SMILESCc1ccc(S/C(=C\C(=N\c2ccccc2)C(F)(F)F)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H20F3NS/c1-17-8-12-19(13-9-17)22(29-21-14-10-18(2)11-15-21)16-23(24(25,26)27)28-20-6-4-3-5-7-20/h3-16H,1-2H3/b22-16-,28-23-
InChIKeyNJQBSISBZTUGSL-QLCAPHDGSA-N
MW411.49 g/mol
LogP7.77
Rot. Bonds5

About (Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine

(Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine (PubChem CID 102042713) has the molecular formula C24H20F3NS and a molecular weight of 411.49 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine
PubChem CID102042713
Molecular FormulaC24H20F3NS
Molecular Weight411.49 g/mol
Exact Mass411.13
IUPAC Name(Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine
SMILESCc1ccc(S/C(=C\C(=N\c2ccccc2)C(F)(F)F)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H20F3NS/c1-17-8-12-19(13-9-17)22(29-21-14-10-18(2)11-15-21)16-23(24(25,26)27)28-20-6-4-3-5-7-20/h3-16H,1-2H3/b22-16-,28-23-
InChIKeyNJQBSISBZTUGSL-QLCAPHDGSA-N
XLogP7.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728660
phenyl 1-phenylselanyl-N-[4-(trifluoromethyl)phenyl]methanimidothioate
CID 16102199
2-(4-Fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 139217277
3-(4'-trifluoromethylphenylimino)-3H-phenothiazine
CID 10150159
1-Isothiocyanato-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene
CID 14076025
[2-fluoro-4-[(E)-2-[4-[(E)-2-(3-fluoro-4-isothiocyanatophenyl)ethenyl]phenyl]ethenyl]phenyl] thiocyanate
CID 20588892
N-(3-fluoro-5-methylsulfanylphenyl)-1,1-diphenylmethanimine
CID 22031851
Benzhydrylidene-(2-fluoro-5-methylsulfanylphenyl)-amine
CID 22031902
cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
CID 58579772
cyclohexylmethyl N-(3-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
CID 58579784
(4-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579795
phenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate
CID 59498028

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine?
The IUPAC name of (Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine (CID 102042713) is (Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine is Cc1ccc(S/C(=C\C(=N\c2ccccc2)C(F)(F)F)c2ccc(C)cc2)cc1.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine?
The InChIKey is NJQBSISBZTUGSL-QLCAPHDGSA-N. The full InChI is InChI=1S/C24H20F3NS/c1-17-8-12-19(13-9-17)22(29-21-14-10-18(2)11-15-21)16-23(24(25,26)27)28-20-6-4-3-5-7-20/h3-16H,1-2H3/b22-16-,28-23-.
What are the key properties of (Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine?
(Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine has a molecular weight of 411.49 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-N-phenylbut-3-en-2-imine is sourced from PubChem (CID 102042713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).