5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile

C13H14N5S+ — CID 22959958

IUPAC5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile
SMILESCN(C)c1ccc(/N=N/c2scc[n+]2C)c(C#N)c1
InChIInChI=1S/C13H14N5S/c1-17(2)11-4-5-12(10(8-11)9-14)15-16-13-18(3)6-7-19-13/h4-8H,1-3H3/q+1
InChIKeyRUWWJPMYRUVZSR-UHFFFAOYSA-N
MW272.36 g/mol
LogP2.93
Rot. Bonds3

About 5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile

5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile (PubChem CID 22959958) has the molecular formula C13H14N5S+ and a molecular weight of 272.36 g/mol. Its IUPAC name is 5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile.

Molecular Properties

Compound Name5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile
PubChem CID22959958
Molecular FormulaC13H14N5S+
Molecular Weight272.36 g/mol
Exact Mass272.10
IUPAC Name5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile
SMILESCN(C)c1ccc(/N=N/c2scc[n+]2C)c(C#N)c1
InChIInChI=1S/C13H14N5S/c1-17(2)11-4-5-12(10(8-11)9-14)15-16-13-18(3)6-7-19-13/h4-8H,1-3H3/q+1
InChIKeyRUWWJPMYRUVZSR-UHFFFAOYSA-N
XLogP2.93
TPSA55.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile 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 5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile?
The IUPAC name of 5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile (CID 22959958) is 5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile.
What is the SMILES notation for 5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile?
The canonical SMILES for 5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile is CN(C)c1ccc(/N=N/c2scc[n+]2C)c(C#N)c1.
What is the InChIKey of 5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile?
The InChIKey is RUWWJPMYRUVZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N5S/c1-17(2)11-4-5-12(10(8-11)9-14)15-16-13-18(3)6-7-19-13/h4-8H,1-3H3/q+1.
What are the key properties of 5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile?
5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile has a molecular weight of 272.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzonitrile is sourced from PubChem (CID 22959958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).