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

C17H22N2S — CID 58390924

IUPAC2-(4-ethenyl-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole
SMILESC=Cc1c(C)cc(-c2nnc(CCCCC)s2)cc1C
InChIInChI=1S/C17H22N2S/c1-5-7-8-9-16-18-19-17(20-16)14-10-12(3)15(6-2)13(4)11-14/h6,10-11H,2,5,7-9H2,1,3-4H3
InChIKeyPOUSNKHQIXHPMH-UHFFFAOYSA-N
MW286.44 g/mol
LogP5.20
Rot. Bonds6

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

2-(4-ethenyl-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole (PubChem CID 58390924) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-(4-ethenyl-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-ethenyl-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole
PubChem CID58390924
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name2-(4-ethenyl-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole
SMILESC=Cc1c(C)cc(-c2nnc(CCCCC)s2)cc1C
InChIInChI=1S/C17H22N2S/c1-5-7-8-9-16-18-19-17(20-16)14-10-12(3)15(6-2)13(4)11-14/h6,10-11H,2,5,7-9H2,1,3-4H3
InChIKeyPOUSNKHQIXHPMH-UHFFFAOYSA-N
XLogP5.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.20
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-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole?
The IUPAC name of 2-(4-ethenyl-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole (CID 58390924) is 2-(4-ethenyl-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-ethenyl-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-ethenyl-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole is C=Cc1c(C)cc(-c2nnc(CCCCC)s2)cc1C.
What is the InChIKey of 2-(4-ethenyl-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole?
The InChIKey is POUSNKHQIXHPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-5-7-8-9-16-18-19-17(20-16)14-10-12(3)15(6-2)13(4)11-14/h6,10-11H,2,5,7-9H2,1,3-4H3.
What are the key properties of 2-(4-ethenyl-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole?
2-(4-ethenyl-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole has a molecular weight of 286.44 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenyl-3,5-dimethylphenyl)-5-pentyl-1,3,4-thiadiazole is sourced from PubChem (CID 58390924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).