3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile

C9H12ClN3S — CID 104881401

IUPAC3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCc1ncc(Cl)s1
InChIInChI=1S/C9H12ClN3S/c1-9(2,5-11)6-12-4-8-13-3-7(10)14-8/h3,12H,4,6H2,1-2H3
InChIKeyCGEASBGXXOOGJB-UHFFFAOYSA-N
MW229.74 g/mol
LogP2.44
Rot. Bonds4

About 3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile

3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile (PubChem CID 104881401) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile
PubChem CID104881401
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCc1ncc(Cl)s1
InChIInChI=1S/C9H12ClN3S/c1-9(2,5-11)6-12-4-8-13-3-7(10)14-8/h3,12H,4,6H2,1-2H3
InChIKeyCGEASBGXXOOGJB-UHFFFAOYSA-N
XLogP2.44
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2-methylpropane-1,2-diol
CID 107124089
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 104878338
4-[(5-chloro-1,3-thiazol-2-yl)methylamino]-3,3-dimethylbutan-1-ol
CID 104879273
N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine
CID 104878439
2-[[(5-chloro-1,3-thiazol-2-yl)methylamino]methyl]-2-ethylbutan-1-ol
CID 104879510
N-[(5-chloro-1,3-thiazol-2-yl)methyl]pyrimidin-2-amine
CID 130736430
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-methylbutan-2-amine
CID 104878932
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)methanamine
CID 104879256
2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile
CID 104587228
N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 66223891
2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 107123890
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 104878972

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile (CID 104881401) is 3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile is CC(C)(C#N)CNCc1ncc(Cl)s1.
What is the InChIKey of 3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile?
The InChIKey is CGEASBGXXOOGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-9(2,5-11)6-12-4-8-13-3-7(10)14-8/h3,12H,4,6H2,1-2H3.
What are the key properties of 3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile?
3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile has a molecular weight of 229.74 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 104881401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).