2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole

C23H28N2S — CID 54340876

IUPAC2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole
SMILESCCCCCCc1ccc(-c2nnc(-c3ccc(CCC)cc3)s2)cc1
InChIInChI=1S/C23H28N2S/c1-3-5-6-7-9-19-12-16-21(17-13-19)23-25-24-22(26-23)20-14-10-18(8-4-2)11-15-20/h10-17H,3-9H2,1-2H3
InChIKeyTYWCKSXQJRGCAP-UHFFFAOYSA-N
MW364.56 g/mol
LogP6.95
Rot. Bonds9

About 2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole

2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole (PubChem CID 54340876) has the molecular formula C23H28N2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole
PubChem CID54340876
Molecular FormulaC23H28N2S
Molecular Weight364.56 g/mol
Exact Mass364.20
IUPAC Name2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole
SMILESCCCCCCc1ccc(-c2nnc(-c3ccc(CCC)cc3)s2)cc1
InChIInChI=1S/C23H28N2S/c1-3-5-6-7-9-19-12-16-21(17-13-19)23-25-24-22(26-23)20-14-10-18(8-4-2)11-15-20/h10-17H,3-9H2,1-2H3
InChIKeyTYWCKSXQJRGCAP-UHFFFAOYSA-N
XLogP6.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 56.95
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-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
CID 101033956
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-(4-dodecylphenyl)-1,3,4-thiadiazole
CID 141273812
[5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine
CID 82360100
2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
CID 15332709
4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole
CID 122363279
1-butyl-4-nonylbenzene
CID 59545302
4-(4-octadecylphenyl)benzenethiol
CID 134936183
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
3-(4-decylphenyl)-6-propylpyridazine
CID 13360938
2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole
CID 19979815

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole (CID 54340876) is 2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole is CCCCCCc1ccc(-c2nnc(-c3ccc(CCC)cc3)s2)cc1.
What is the InChIKey of 2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole?
The InChIKey is TYWCKSXQJRGCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2S/c1-3-5-6-7-9-19-12-16-21(17-13-19)23-25-24-22(26-23)20-14-10-18(8-4-2)11-15-20/h10-17H,3-9H2,1-2H3.
What are the key properties of 2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole?
2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole has a molecular weight of 364.56 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 54340876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).