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

C21H20N4S — CID 3304755

IUPACN-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1ccc(NN=C(C#N)c2nc(-c3ccc(C)cc3C)cs2)c(C)c1
InChIInChI=1S/C21H20N4S/c1-13-5-7-17(15(3)9-13)20-12-26-21(23-20)19(11-22)25-24-18-8-6-14(2)10-16(18)4/h5-10,12,24H,1-4H3
InChIKeyNLUGIOUPORJDTC-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.38
Rot. Bonds4

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

N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 3304755) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID3304755
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC NameN-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1ccc(NN=C(C#N)c2nc(-c3ccc(C)cc3C)cs2)c(C)c1
InChIInChI=1S/C21H20N4S/c1-13-5-7-17(15(3)9-13)20-12-26-21(23-20)19(11-22)25-24-18-8-6-14(2)10-16(18)4/h5-10,12,24H,1-4H3
InChIKeyNLUGIOUPORJDTC-UHFFFAOYSA-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'}

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Related Compounds

(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6259590
(2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6010681
N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 4068304
(2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6002125
(2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6514248
3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3749262
(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6527042
(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 5418871
(Z)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 7366136
N-anilino-4-(4-methylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5200858
N-(4-methylanilino)-4-naphthalen-1-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3818504
(2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6373641

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide (CID 3304755) is N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide is Cc1ccc(NN=C(C#N)c2nc(-c3ccc(C)cc3C)cs2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is NLUGIOUPORJDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c1-13-5-7-17(15(3)9-13)20-12-26-21(23-20)19(11-22)25-24-18-8-6-14(2)10-16(18)4/h5-10,12,24H,1-4H3.
What are the key properties of N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
N-(2,4-dimethylanilino)-4-(2,4-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 N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 3304755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).