4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile

C9H10ClN3S — CID 106191529

IUPAC4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile
SMILESCC(C)=CCNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H10ClN3S/c1-6(2)3-4-12-9-13-8(10)7(5-11)14-9/h3H,4H2,1-2H3,(H,12,13)
InChIKeyNOBWNKNGMAWKDI-UHFFFAOYSA-N
MW227.72 g/mol
LogP3.05
Rot. Bonds3

About 4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile

4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile (PubChem CID 106191529) has the molecular formula C9H10ClN3S and a molecular weight of 227.72 g/mol. Its IUPAC name is 4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile
PubChem CID106191529
Molecular FormulaC9H10ClN3S
Molecular Weight227.72 g/mol
Exact Mass227.03
IUPAC Name4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile
SMILESCC(C)=CCNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H10ClN3S/c1-6(2)3-4-12-9-13-8(10)7(5-11)14-9/h3H,4H2,1-2H3,(H,12,13)
InChIKeyNOBWNKNGMAWKDI-UHFFFAOYSA-N
XLogP3.05
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-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 4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile (CID 106191529) is 4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile is CC(C)=CCNc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile?
The InChIKey is NOBWNKNGMAWKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3S/c1-6(2)3-4-12-9-13-8(10)7(5-11)14-9/h3H,4H2,1-2H3,(H,12,13).
What are the key properties of 4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile has a molecular weight of 227.72 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylbut-2-enylamino)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106191529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).