2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole

C16H20N2S — CID 58390946

IUPAC2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole
SMILESC=Cc1ccc(-c2nnc(CCCCC)s2)c(C)c1
InChIInChI=1S/C16H20N2S/c1-4-6-7-8-15-17-18-16(19-15)14-10-9-13(5-2)11-12(14)3/h5,9-11H,2,4,6-8H2,1,3H3
InChIKeyVJNQWZIYEHWSKF-UHFFFAOYSA-N
MW272.42 g/mol
LogP4.89
Rot. Bonds6

About 2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole

2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole (PubChem CID 58390946) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole
PubChem CID58390946
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole
SMILESC=Cc1ccc(-c2nnc(CCCCC)s2)c(C)c1
InChIInChI=1S/C16H20N2S/c1-4-6-7-8-15-17-18-16(19-15)14-10-9-13(5-2)11-12(14)3/h5,9-11H,2,4,6-8H2,1,3H3
InChIKeyVJNQWZIYEHWSKF-UHFFFAOYSA-N
XLogP4.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-phenyl-1,3,4-thiadiazole
CID 97425
5-(3,4-Dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 744074
2-(Methylthio)-5-(P-tolyl)-1,3,4-thiadiazole
CID 3555790
[5-(2-Phenylphenyl)-1,3,4-thiadiazol-2-yl]methanamine
CID 13684143
2-[5-(2-Phenylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 13684145
3-(5-(2-Biphenylyl)-1,3,4-thiadiazol-2-yl)propanamine
CID 13684147
1-[5-(2-Phenylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 13684149
N,N-dimethyl-1-[5-(2-phenylphenyl)-1,3,4-thiadiazol-2-yl]methanamine
CID 13684161
2-[5-(2,5-Dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
CID 45263053
2-[5-(2,4-Dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
CID 45263054
2-[5-(3,4-Dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
CID 45263065
5-Mesityl-1,3,4-thiadiazol-2-amine
CID 3458420

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole?
The IUPAC name of 2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole (CID 58390946) is 2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole is C=Cc1ccc(-c2nnc(CCCCC)s2)c(C)c1.
What is the InChIKey of 2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole?
The InChIKey is VJNQWZIYEHWSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-4-6-7-8-15-17-18-16(19-15)14-10-9-13(5-2)11-12(14)3/h5,9-11H,2,4,6-8H2,1,3H3.
What are the key properties of 2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole?
2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole has a molecular weight of 272.42 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenyl-2-methylphenyl)-5-pentyl-1,3,4-thiadiazole is sourced from PubChem (CID 58390946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).