4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide

C16H12N6S — CID 150721183

IUPAC4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1csc(C(C#N)=NNc2ccc(-c3ncccn3)cc2)n1
InChIInChI=1S/C16H12N6S/c1-11-10-23-16(20-11)14(9-17)22-21-13-5-3-12(4-6-13)15-18-7-2-8-19-15/h2-8,10,21H,1H3
InChIKeyJPWSHNYKYKWGSA-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.25
Rot. Bonds4

About 4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide

4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 150721183) has the molecular formula C16H12N6S and a molecular weight of 320.38 g/mol. Its IUPAC name is 4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID150721183
Molecular FormulaC16H12N6S
Molecular Weight320.38 g/mol
Exact Mass320.08
IUPAC Name4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1csc(C(C#N)=NNc2ccc(-c3ncccn3)cc2)n1
InChIInChI=1S/C16H12N6S/c1-11-10-23-16(20-11)14(9-17)22-21-13-5-3-12(4-6-13)15-18-7-2-8-19-15/h2-8,10,21H,1H3
InChIKeyJPWSHNYKYKWGSA-UHFFFAOYSA-N
XLogP3.25
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-anilino-4-(4-methylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5200858
2-hydrazinylidene-2-[4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 154945857
(2E)-N-(4-fluoroanilino)-4-(4-phenylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6391708
N-(4-methylanilino)-4-naphthalen-1-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3818504
(2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6276790
N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3700768
4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 4202045
(2Z)-4-[4-(dimethylsulfamoyl)phenyl]-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 25214941
N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3528200
(1E)-2-amino-N-(4-pyrimidin-2-ylanilino)-2-sulfanylideneethanimidoyl cyanide
CID 167211483
(1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide
CID 167211260
N-(4-ethylanilino)-4-(4-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3730657

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of 4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide (CID 150721183) is 4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for 4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for 4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide is Cc1csc(C(C#N)=NNc2ccc(-c3ncccn3)cc2)n1.
What is the InChIKey of 4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is JPWSHNYKYKWGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6S/c1-11-10-23-16(20-11)14(9-17)22-21-13-5-3-12(4-6-13)15-18-7-2-8-19-15/h2-8,10,21H,1H3.
What are the key properties of 4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 320.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-pyrimidin-2-ylanilino)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 150721183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).