N-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide

C12H11N5S — CID 54272617

IUPACN-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide
SMILESCc1csc(/C(=N/c2ccc(C#N)cc2)NN)n1
InChIInChI=1S/C12H11N5S/c1-8-7-18-12(15-8)11(17-14)16-10-4-2-9(6-13)3-5-10/h2-5,7H,14H2,1H3,(H,16,17)
InChIKeyRLFIQHMBSZPNCF-UHFFFAOYSA-N
MW257.32 g/mol
LogP1.86
Rot. Bonds2

About N-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide

N-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide (PubChem CID 54272617) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is N-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide
PubChem CID54272617
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC NameN-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide
SMILESCc1csc(/C(=N/c2ccc(C#N)cc2)NN)n1
InChIInChI=1S/C12H11N5S/c1-8-7-18-12(15-8)11(17-14)16-10-4-2-9(6-13)3-5-10/h2-5,7H,14H2,1H3,(H,16,17)
InChIKeyRLFIQHMBSZPNCF-UHFFFAOYSA-N
XLogP1.86
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide?
The IUPAC name of N-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide (CID 54272617) is N-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide.
What is the SMILES notation for N-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide?
The canonical SMILES for N-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide is Cc1csc(/C(=N/c2ccc(C#N)cc2)NN)n1.
What is the InChIKey of N-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide?
The InChIKey is RLFIQHMBSZPNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c1-8-7-18-12(15-8)11(17-14)16-10-4-2-9(6-13)3-5-10/h2-5,7H,14H2,1H3,(H,16,17).
What are the key properties of N-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide?
N-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide has a molecular weight of 257.32 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-(4-cyanophenyl)-4-methyl-1,3-thiazole-2-carboximidamide is sourced from PubChem (CID 54272617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).