(2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide

C22H22N4S — CID 6514248

About (2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide

(2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 6514248) has the molecular formula C22H22N4S and a molecular weight of 374.51 g/mol. Its IUPAC name is (2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

• Compound Name: (2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
• PubChem CID: 6514248
• Molecular Formula: C22H22N4S
• Molecular Weight: 374.51 g/mol
• Exact Mass: 374.16
• IUPAC Name: (2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
• SMILES: Cc1cc(C)c(N/N=C(/C#N)c2nc(-c3ccc(C)c(C)c3)cs2)c(C)c1
• InChI: InChI=1S/C22H22N4S/c1-13-8-16(4)21(17(5)9-13)26-25-19(11-23)22-24-20(12-27-22)18-7-6-14(2)15(3)10-18/h6-10,12,26H,1-5H3/b25-19-
• InChIKey: ZNGIURVXRPUAAD-PLRJNAJWSA-N
• XLogP: 5.69
• TPSA: 61.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.51
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?

The IUPAC name of (2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide (CID 6514248) is (2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide.

What is the SMILES notation for (2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?

The canonical SMILES for (2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide is Cc1cc(C)c(N/N=C(/C#N)c2nc(-c3ccc(C)c(C)c3)cs2)c(C)c1.

What is the InChIKey of (2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?

The InChIKey is ZNGIURVXRPUAAD-PLRJNAJWSA-N. The full InChI is InChI=1S/C22H22N4S/c1-13-8-16(4)21(17(5)9-13)26-25-19(11-23)22-24-20(12-27-22)18-7-6-14(2)15(3)10-18/h6-10,12,26H,1-5H3/b25-19-.

What are the key properties of (2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?

(2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 374.51 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 6514248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).