(2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide

C22H22N4S — CID 6373641

IUPAC(2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCCc1ccc(-c2csc(/C(C#N)=N/Nc3c(C)cc(C)cc3C)n2)cc1
InChIInChI=1S/C22H22N4S/c1-5-17-6-8-18(9-7-17)20-13-27-22(24-20)19(12-23)25-26-21-15(3)10-14(2)11-16(21)4/h6-11,13,26H,5H2,1-4H3/b25-19+
InChIKeyQLLGNAFZFYQTNM-NCELDCMTSA-N
MW374.51 g/mol
LogP5.64
Rot. Bonds5

About (2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide

(2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 6373641) has the molecular formula C22H22N4S and a molecular weight of 374.51 g/mol. Its IUPAC name is (2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID6373641
Molecular FormulaC22H22N4S
Molecular Weight374.51 g/mol
Exact Mass374.16
IUPAC Name(2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCCc1ccc(-c2csc(/C(C#N)=N/Nc3c(C)cc(C)cc3C)n2)cc1
InChIInChI=1S/C22H22N4S/c1-5-17-6-8-18(9-7-17)20-13-27-22(24-20)19(12-23)25-26-21-15(3)10-14(2)11-16(21)4/h6-11,13,26H,5H2,1-4H3/b25-19+
InChIKeyQLLGNAFZFYQTNM-NCELDCMTSA-N
XLogP5.64
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.64
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'}

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Related Compounds

(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6527042
(2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6514248
N-(4-ethylanilino)-4-(4-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3730657
N-anilino-4-(4-methylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5200858
(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6259590
(2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6276790
N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3304755
N-(2,3-dimethylanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide
CID 3638579
(2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6002125
3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide
CID 163170507
4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 2753911
(2Z)-4-[4-(dimethylsulfamoyl)phenyl]-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 25214941

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide (CID 6373641) is (2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide is CCc1ccc(-c2csc(/C(C#N)=N/Nc3c(C)cc(C)cc3C)n2)cc1.
What is the InChIKey of (2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is QLLGNAFZFYQTNM-NCELDCMTSA-N. The full InChI is InChI=1S/C22H22N4S/c1-5-17-6-8-18(9-7-17)20-13-27-22(24-20)19(12-23)25-26-21-15(3)10-14(2)11-16(21)4/h6-11,13,26H,5H2,1-4H3/b25-19+.
What are the key properties of (2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
(2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 374.51 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 6373641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).