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

C14H14N2S — CID 116966177

IUPAC4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile
SMILESCCC(C)c1ccc(-c2csc(C#N)n2)cc1
InChIInChI=1S/C14H14N2S/c1-3-10(2)11-4-6-12(7-5-11)13-9-17-14(8-15)16-13/h4-7,9-10H,3H2,1-2H3
InChIKeyRFVAWKPOUZIFNN-UHFFFAOYSA-N
MW242.35 g/mol
LogP4.20
Rot. Bonds3

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

4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile (PubChem CID 116966177) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile
PubChem CID116966177
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile
SMILESCCC(C)c1ccc(-c2csc(C#N)n2)cc1
InChIInChI=1S/C14H14N2S/c1-3-10(2)11-4-6-12(7-5-11)13-9-17-14(8-15)16-13/h4-7,9-10H,3H2,1-2H3
InChIKeyRFVAWKPOUZIFNN-UHFFFAOYSA-N
XLogP4.20
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 898173
4-(4-chlorophenyl)-1,3-thiazole-2-carbonitrile
CID 75465441
6-(4-butan-2-ylphenyl)-2-(methylamino)pyridine-3-carbonitrile
CID 82122656
4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile
CID 116894881
N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide
CID 4582028
1-[2-(4-butan-2-ylphenyl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 116868218
4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile
CID 116867072
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 4128093
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide
CID 4129995
5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate
CID 6974874
2,4,6-tris(4-butan-2-ylphenyl)-1,3,5-triazine
CID 58250690
N-ethyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 55027194

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile?
The IUPAC name of 4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile (CID 116966177) is 4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile is CCC(C)c1ccc(-c2csc(C#N)n2)cc1.
What is the InChIKey of 4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile?
The InChIKey is RFVAWKPOUZIFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c1-3-10(2)11-4-6-12(7-5-11)13-9-17-14(8-15)16-13/h4-7,9-10H,3H2,1-2H3.
What are the key properties of 4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile?
4-(4-butan-2-ylphenyl)-1,3-thiazole-2-carbonitrile has a molecular weight of 242.35 g/mol, XLogP of 4.20, 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)-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 116966177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).