(Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine

C25H22N2S — CID 166908314

IUPAC(Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine
SMILES[H]/N=C(/C=C\C(=N\[H])c1ccc2c(c1)C(C)(C)c1ccccc1S2)c1ccccc1
InChIInChI=1S/C25H22N2S/c1-25(2)19-10-6-7-11-23(19)28-24-15-12-18(16-20(24)25)22(27)14-13-21(26)17-8-4-3-5-9-17/h3-16,26-27H,1-2H3/b14-13-,26-21-,27-22-
InChIKeyADUODSWJPJQFTK-RWXAVVCESA-N
MW382.53 g/mol
LogP6.47
Rot. Bonds4

About (Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine

(Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine (PubChem CID 166908314) has the molecular formula C25H22N2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine.

Molecular Properties

Compound Name(Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine
PubChem CID166908314
Molecular FormulaC25H22N2S
Molecular Weight382.53 g/mol
Exact Mass382.15
IUPAC Name(Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine
SMILES[H]/N=C(/C=C\C(=N\[H])c1ccc2c(c1)C(C)(C)c1ccccc1S2)c1ccccc1
InChIInChI=1S/C25H22N2S/c1-25(2)19-10-6-7-11-23(19)28-24-15-12-18(16-20(24)25)22(27)14-13-21(26)17-8-4-3-5-9-17/h3-16,26-27H,1-2H3/b14-13-,26-21-,27-22-
InChIKeyADUODSWJPJQFTK-RWXAVVCESA-N
XLogP6.47
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine
CID 166908754
(Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine
CID 166908636
2-chloro-9,9-dimethylthioxanthene
CID 172804751
(9,9-dimethylthioxanthen-2-yl)boronic acid
CID 163509290
2-(3-bromophenyl)-9,9-dimethylthioxanthene
CID 166679111
(Z)-1-(9,9-dipyridin-4-ylxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine
CID 163682932
(Z)-4-imino-4-phenylbut-2-enimidamide
CID 143937504
(Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine
CID 138574374
(Z)-1,4-diphenylbut-2-en-1-imine;ethane
CID 145272751
2-(9,9-dimethylthioxanthen-2-yl)-9,9-dimethyl-10-(3-phenylphenyl)acridine
CID 142356251
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine?
The IUPAC name of (Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine (CID 166908314) is (Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine.
What is the SMILES notation for (Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine?
The canonical SMILES for (Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine is [H]/N=C(/C=C\C(=N\[H])c1ccc2c(c1)C(C)(C)c1ccccc1S2)c1ccccc1.
What is the InChIKey of (Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine?
The InChIKey is ADUODSWJPJQFTK-RWXAVVCESA-N. The full InChI is InChI=1S/C25H22N2S/c1-25(2)19-10-6-7-11-23(19)28-24-15-12-18(16-20(24)25)22(27)14-13-21(26)17-8-4-3-5-9-17/h3-16,26-27H,1-2H3/b14-13-,26-21-,27-22-.
What are the key properties of (Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine?
(Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine has a molecular weight of 382.53 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine is sourced from PubChem (CID 166908314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).