5-amino-3-butyl-1,2-thiazole-4-carbonitrile

C8H11N3S — CID 70536955

IUPAC5-amino-3-butyl-1,2-thiazole-4-carbonitrile
SMILESCCCCc1nsc(N)c1C#N
InChIInChI=1S/C8H11N3S/c1-2-3-4-7-6(5-9)8(10)12-11-7/h2-4,10H2,1H3
InChIKeyRAFHPZUHMYYRKH-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.94
Rot. Bonds3

About 5-amino-3-butyl-1,2-thiazole-4-carbonitrile

5-amino-3-butyl-1,2-thiazole-4-carbonitrile (PubChem CID 70536955) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 5-amino-3-butyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-butyl-1,2-thiazole-4-carbonitrile
PubChem CID70536955
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name5-amino-3-butyl-1,2-thiazole-4-carbonitrile
SMILESCCCCc1nsc(N)c1C#N
InChIInChI=1S/C8H11N3S/c1-2-3-4-7-6(5-9)8(10)12-11-7/h2-4,10H2,1H3
InChIKeyRAFHPZUHMYYRKH-UHFFFAOYSA-N
XLogP1.94
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-amino-3-butyl-1,2-thiazole-4-carbonitrile 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-amino-3-butyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-amino-3-butyl-1,2-thiazole-4-carbonitrile (CID 70536955) is 5-amino-3-butyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-butyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-butyl-1,2-thiazole-4-carbonitrile is CCCCc1nsc(N)c1C#N.
What is the InChIKey of 5-amino-3-butyl-1,2-thiazole-4-carbonitrile?
The InChIKey is RAFHPZUHMYYRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-2-3-4-7-6(5-9)8(10)12-11-7/h2-4,10H2,1H3.
What are the key properties of 5-amino-3-butyl-1,2-thiazole-4-carbonitrile?
5-amino-3-butyl-1,2-thiazole-4-carbonitrile has a molecular weight of 181.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-butyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 70536955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).