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

C13H12N2S — CID 62929651

IUPAC2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile
SMILESCc1ccc(Cc2nc(CC#N)cs2)cc1
InChIInChI=1S/C13H12N2S/c1-10-2-4-11(5-3-10)8-13-15-12(6-7-14)9-16-13/h2-5,9H,6,8H2,1H3
InChIKeyKPRPIGDBRSWEQD-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.11
Rot. Bonds3

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

2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile (PubChem CID 62929651) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile
PubChem CID62929651
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile
SMILESCc1ccc(Cc2nc(CC#N)cs2)cc1
InChIInChI=1S/C13H12N2S/c1-10-2-4-11(5-3-10)8-13-15-12(6-7-14)9-16-13/h2-5,9H,6,8H2,1H3
InChIKeyKPRPIGDBRSWEQD-UHFFFAOYSA-N
XLogP3.11
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]methanamine
CID 62330445
2-(2-propyl-1,3-thiazol-4-yl)acetonitrile
CID 62929491
4-[(2,6-dichlorophenyl)sulfanylmethyl]-2-[(4-methylphenyl)methyl]-1,3-thiazole
CID 46083520
1-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]ethanamine
CID 64545487
2-[(4-methylphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole
CID 92760742
2-[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile
CID 65138254
2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331131
2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]acetonitrile
CID 116890031
2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 82380573
2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile
CID 65137613
2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 116889988
2-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]acetonitrile
CID 107504553

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile (CID 62929651) is 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile is Cc1ccc(Cc2nc(CC#N)cs2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is KPRPIGDBRSWEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-10-2-4-11(5-3-10)8-13-15-12(6-7-14)9-16-13/h2-5,9H,6,8H2,1H3.
What are the key properties of 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile?
2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 228.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 62929651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).