2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile

C13H13N3S — CID 82478203

IUPAC2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile
SMILESCc1ccc(C)c(-c2nc(CN)sc2C#N)c1
InChIInChI=1S/C13H13N3S/c1-8-3-4-9(2)10(5-8)13-11(6-14)17-12(7-15)16-13/h3-5H,7,15H2,1-2H3
InChIKeyHGXOASYWYABZPW-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.76
Rot. Bonds2

About 2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile

2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 82478203) has the molecular formula C13H13N3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile
PubChem CID82478203
Molecular FormulaC13H13N3S
Molecular Weight243.33 g/mol
Exact Mass243.08
IUPAC Name2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile
SMILESCc1ccc(C)c(-c2nc(CN)sc2C#N)c1
InChIInChI=1S/C13H13N3S/c1-8-3-4-9(2)10(5-8)13-11(6-14)17-12(7-15)16-13/h3-5H,7,15H2,1-2H3
InChIKeyHGXOASYWYABZPW-UHFFFAOYSA-N
XLogP2.76
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-4-(5-chloro-2-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 82487442
2-(aminomethyl)-4-(2-chloro-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile
CID 98022846
4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
CID 842777
2-(aminomethyl)-4-(3-ethyl-4-methoxyphenyl)-1,3-thiazole-5-carbonitrile
CID 96669115
[4-(5-chloro-2-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]methanamine
CID 82106774
2-(aminomethyl)-5-(2-methylphenyl)-1,3-thiazole-4-carbonitrile
CID 82474151
3-bromo-5-(2,5-dimethylphenyl)thiophene-2-carbonitrile
CID 117002047
2-chloro-4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazole
CID 131866691
2-(2-aminoethyl)-4-(4-chlorophenyl)-1,3-thiazole-5-carbonitrile
CID 82486195
2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile
CID 96668019
[5-(2,5-dimethylphenyl)-4-methylthiophen-2-yl]methanamine
CID 114996811
(5-methyl-1,3-benzothiazol-2-yl)methanamine;dihydrochloride
CID 126806025

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile (CID 82478203) is 2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile is Cc1ccc(C)c(-c2nc(CN)sc2C#N)c1.
What is the InChIKey of 2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is HGXOASYWYABZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-8-3-4-9(2)10(5-8)13-11(6-14)17-12(7-15)16-13/h3-5H,7,15H2,1-2H3.
What are the key properties of 2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile?
2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 243.33 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(2,5-dimethylphenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82478203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).