2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole

C23H30N2S — CID 54441279

IUPAC2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole
SMILESCCCCCCc1ccc(N2N=CC(c3ccc(CCC)cc3)S2)cc1
InChIInChI=1S/C23H30N2S/c1-3-5-6-7-9-20-12-16-22(17-13-20)25-24-18-23(26-25)21-14-10-19(8-4-2)11-15-21/h10-18,23H,3-9H2,1-2H3
InChIKeyWOGOGRXCSFAPCO-UHFFFAOYSA-N
MW366.57 g/mol
LogP6.96
Rot. Bonds9

About 2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole

2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole (PubChem CID 54441279) has the molecular formula C23H30N2S and a molecular weight of 366.57 g/mol. Its IUPAC name is 2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole.

Molecular Properties

Compound Name2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole
PubChem CID54441279
Molecular FormulaC23H30N2S
Molecular Weight366.57 g/mol
Exact Mass366.21
IUPAC Name2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole
SMILESCCCCCCc1ccc(N2N=CC(c3ccc(CCC)cc3)S2)cc1
InChIInChI=1S/C23H30N2S/c1-3-5-6-7-9-20-12-16-22(17-13-20)25-24-18-23(26-25)21-14-10-19(8-4-2)11-15-21/h10-18,23H,3-9H2,1-2H3
InChIKeyWOGOGRXCSFAPCO-UHFFFAOYSA-N
XLogP6.96
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-Diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908390
2,7-Diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908906
2-Methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 15169184
3,6-bis(4-methylphenyl)-2H-tetrazine
CID 22216066
5-(4-ethylphenyl)-2-(4-octylphenyl)-5H-thiadiazole
CID 53678817
2-(4-hexylphenyl)-5-(4-octylphenyl)-5H-thiadiazole
CID 53805381
5-[4-(4-cyclohexylbutyl)phenyl]-2-(4-hexylphenyl)-5H-thiadiazole
CID 53808315
2-(4-ethylphenyl)-5-(4-octylphenyl)-5H-thiadiazole
CID 53810948
2-(4-nonylphenyl)-5-(4-propylphenyl)-5H-thiadiazole
CID 53813467
2,5-diphenyl-5H-thiadiazole
CID 53865261
5-(4-octylphenyl)-2-(4-propylphenyl)-5H-thiadiazole
CID 53902382
5-(4-octylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole
CID 54065392

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole?
The IUPAC name of 2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole (CID 54441279) is 2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole.
What is the SMILES notation for 2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole?
The canonical SMILES for 2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole is CCCCCCc1ccc(N2N=CC(c3ccc(CCC)cc3)S2)cc1.
What is the InChIKey of 2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole?
The InChIKey is WOGOGRXCSFAPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2S/c1-3-5-6-7-9-20-12-16-22(17-13-20)25-24-18-23(26-25)21-14-10-19(8-4-2)11-15-21/h10-18,23H,3-9H2,1-2H3.
What are the key properties of 2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole?
2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole has a molecular weight of 366.57 g/mol, XLogP of 6.96, 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)-5H-thiadiazole is sourced from PubChem (CID 54441279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).