1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione

C26H24N2S2 — CID 159735954

About 1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione

1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione (PubChem CID 159735954) has the molecular formula C26H24N2S2 and a molecular weight of 428.63 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione.

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione
• PubChem CID: 159735954
• Molecular Formula: C26H24N2S2
• Molecular Weight: 428.63 g/mol
• Exact Mass: 428.14
• IUPAC Name: 1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione
• SMILES: Cc1ccc(-c2nc3cc(/C=N/CC(=S)Cc4c(C)cccc4C)ccc3s2)cc1
• InChI: InChI=1S/C26H24N2S2/c1-17-7-10-21(11-8-17)26-28-24-13-20(9-12-25(24)30-26)15-27-16-22(29)14-23-18(2)5-4-6-19(23)3/h4-13,15H,14,16H2,1-3H3/b27-15+
• InChIKey: UFFPKVOQYZLTRY-JFLMPSFJSA-N
• XLogP: 6.92
• TPSA: 25.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.63
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione?

The IUPAC name of 1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione (CID 159735954) is 1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione.

What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione?

The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione is Cc1ccc(-c2nc3cc(/C=N/CC(=S)Cc4c(C)cccc4C)ccc3s2)cc1.

What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione?

The InChIKey is UFFPKVOQYZLTRY-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H24N2S2/c1-17-7-10-21(11-8-17)26-28-24-13-20(9-12-25(24)30-26)15-27-16-22(29)14-23-18(2)5-4-6-19(23)3/h4-13,15H,14,16H2,1-3H3/b27-15+.

What are the key properties of 1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione?

1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione has a molecular weight of 428.63 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylphenyl)-3-[[2-(4-methylphenyl)-1,3-benzothiazol-5-yl]methylideneamino]propane-2-thione is sourced from PubChem (CID 159735954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).