(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide

C21H20N4S — CID 6259590

IUPAC(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1ccc(N/N=C(\C#N)c2nc(-c3ccc(C)c(C)c3)cs2)c(C)c1
InChIInChI=1S/C21H20N4S/c1-13-5-8-18(16(4)9-13)24-25-19(11-22)21-23-20(12-26-21)17-7-6-14(2)15(3)10-17/h5-10,12,24H,1-4H3/b25-19+
InChIKeyFPXHIXKKYDTUAR-NCELDCMTSA-N
MW360.49 g/mol
LogP5.38
Rot. Bonds4

About (2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide

(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 6259590) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is (2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID6259590
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1ccc(N/N=C(\C#N)c2nc(-c3ccc(C)c(C)c3)cs2)c(C)c1
InChIInChI=1S/C21H20N4S/c1-13-5-8-18(16(4)9-13)24-25-19(11-22)21-23-20(12-26-21)17-7-6-14(2)15(3)10-17/h5-10,12,24H,1-4H3/b25-19+
InChIKeyFPXHIXKKYDTUAR-NCELDCMTSA-N
XLogP5.38
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide (CID 6259590) is (2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide is Cc1ccc(N/N=C(\C#N)c2nc(-c3ccc(C)c(C)c3)cs2)c(C)c1.
What is the InChIKey of (2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is FPXHIXKKYDTUAR-NCELDCMTSA-N. The full InChI is InChI=1S/C21H20N4S/c1-13-5-8-18(16(4)9-13)24-25-19(11-22)21-23-20(12-26-21)17-7-6-14(2)15(3)10-17/h5-10,12,24H,1-4H3/b25-19+.
What are the key properties of (2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 360.49 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 6259590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).