4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile

C15H16N2S — CID 116867072

IUPAC4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile
SMILESCCC(C)c1ccc(-c2nc(C)sc2C#N)cc1
InChIInChI=1S/C15H16N2S/c1-4-10(2)12-5-7-13(8-6-12)15-14(9-16)18-11(3)17-15/h5-8,10H,4H2,1-3H3
InChIKeyVQHVVCMXBYVQQP-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.50
Rot. Bonds3

About 4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile

4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile (PubChem CID 116867072) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile
PubChem CID116867072
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile
SMILESCCC(C)c1ccc(-c2nc(C)sc2C#N)cc1
InChIInChI=1S/C15H16N2S/c1-4-10(2)12-5-7-13(8-6-12)15-14(9-16)18-11(3)17-15/h5-8,10H,4H2,1-3H3
InChIKeyVQHVVCMXBYVQQP-UHFFFAOYSA-N
XLogP4.50
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile (CID 116867072) is 4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile is CCC(C)c1ccc(-c2nc(C)sc2C#N)cc1.
What is the InChIKey of 4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile?
The InChIKey is VQHVVCMXBYVQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-4-10(2)12-5-7-13(8-6-12)15-14(9-16)18-11(3)17-15/h5-8,10H,4H2,1-3H3.
What are the key properties of 4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile?
4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile has a molecular weight of 256.37 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 116867072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).