2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile

C15H16N2S — CID 82380573

IUPAC2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCC(C)(C)c1ccc(-c2nc(CC#N)cs2)cc1
InChIInChI=1S/C15H16N2S/c1-15(2,3)12-6-4-11(5-7-12)14-17-13(8-9-16)10-18-14/h4-7,10H,8H2,1-3H3
InChIKeyRVADMJOVEUQRSX-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.17
Rot. Bonds2

About 2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile

2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile (PubChem CID 82380573) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile
PubChem CID82380573
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCC(C)(C)c1ccc(-c2nc(CC#N)cs2)cc1
InChIInChI=1S/C15H16N2S/c1-15(2,3)12-6-4-11(5-7-12)14-17-13(8-9-16)10-18-14/h4-7,10H,8H2,1-3H3
InChIKeyRVADMJOVEUQRSX-UHFFFAOYSA-N
XLogP4.17
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 106849859
2-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]acetonitrile
CID 107504553
2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 116889988
2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile
CID 62929478
2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]acetonitrile
CID 116890031
2-[2-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]acetonitrile
CID 63556167
N-methyl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanamine
CID 7164660
2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile
CID 62929651
3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile
CID 116890055
2-methyl-1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propan-2-amine
CID 116888227
2-(4-tert-butylphenyl)-1,3-thiazole-4-carbaldehyde
CID 60998486
2-[2-(6-methoxypyridazin-3-yl)-1,3-thiazol-4-yl]acetonitrile
CID 103375229

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile (CID 82380573) is 2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile is CC(C)(C)c1ccc(-c2nc(CC#N)cs2)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is RVADMJOVEUQRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-15(2,3)12-6-4-11(5-7-12)14-17-13(8-9-16)10-18-14/h4-7,10H,8H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile?
2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 256.37 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 82380573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).