2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile

C9H12N2S — CID 116887293

IUPAC2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile
SMILESCCC(C#N)c1sc(C)nc1C
InChIInChI=1S/C9H12N2S/c1-4-8(5-10)9-6(2)11-7(3)12-9/h8H,4H2,1-3H3
InChIKeyOBDWKYXVMWWABZ-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.78
Rot. Bonds2

About 2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile

2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile (PubChem CID 116887293) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile
PubChem CID116887293
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile
SMILESCCC(C#N)c1sc(C)nc1C
InChIInChI=1S/C9H12N2S/c1-4-8(5-10)9-6(2)11-7(3)12-9/h8H,4H2,1-3H3
InChIKeyOBDWKYXVMWWABZ-UHFFFAOYSA-N
XLogP2.78
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methyl-2-propyl-1,3-thiazol-5-yl)butanenitrile
CID 116887289
2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]butanenitrile
CID 116887297
1-(2,4-dimethyl-1,3-thiazol-5-yl)propan-1-ol
CID 82630324
2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile
CID 116887316
2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanenitrile
CID 116887313
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]pentanenitrile
CID 61192885
2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxyacetonitrile
CID 130848602
2-(2,4-dimethyl-1,3-thiazol-5-yl)butan-1-amine
CID 116887192
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pentan-3-amine
CID 61193894
2-cyano-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylbutanamide
CID 113270257
1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 19805509
1-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-yn-1-ol
CID 130175703

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile?
The IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile (CID 116887293) is 2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile.
What is the SMILES notation for 2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile?
The canonical SMILES for 2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile is CCC(C#N)c1sc(C)nc1C.
What is the InChIKey of 2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile?
The InChIKey is OBDWKYXVMWWABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-4-8(5-10)9-6(2)11-7(3)12-9/h8H,4H2,1-3H3.
What are the key properties of 2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile?
2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile has a molecular weight of 180.28 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,3-thiazol-5-yl)butanenitrile is sourced from PubChem (CID 116887293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).