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

C15H16N2S — CID 95464853

IUPAC2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCCCCc1ccc(-c2csc(CC#N)n2)cc1
InChIInChI=1S/C15H16N2S/c1-2-3-4-12-5-7-13(8-6-12)14-11-18-15(17-14)9-10-16/h5-8,11H,2-4,9H2,1H3
InChIKeyUTOZYWGHGZOCHD-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.22
Rot. Bonds5

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

2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 95464853) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID95464853
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCCCCc1ccc(-c2csc(CC#N)n2)cc1
InChIInChI=1S/C15H16N2S/c1-2-3-4-12-5-7-13(8-6-12)14-11-18-15(17-14)9-10-16/h5-8,11H,2-4,9H2,1H3
InChIKeyUTOZYWGHGZOCHD-UHFFFAOYSA-N
XLogP4.22
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 24703190
2-(chloromethyl)-4-(4-propylphenyl)-1,3-thiazole
CID 62923597
[4-(4-butylphenyl)-1,3-thiazol-2-yl]hydrazine
CID 93188542
2-[4-(4-propylphenyl)-1,3-thiazol-2-yl]ethanol
CID 94267224
2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 82300635
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 135721710
N-methyl-2-[4-(4-propylphenyl)-1,3-thiazol-2-yl]ethanamine;hydrochloride
CID 120558492
3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23761158
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 7285142
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile
CID 92972046
2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enenitrile
CID 2833718
3-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23964128

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile (CID 95464853) is 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile is CCCCc1ccc(-c2csc(CC#N)n2)cc1.
What is the InChIKey of 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is UTOZYWGHGZOCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-2-3-4-12-5-7-13(8-6-12)14-11-18-15(17-14)9-10-16/h5-8,11H,2-4,9H2,1H3.
What are the key properties of 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile?
2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 256.37 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 95464853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).