2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole

C25H32N2S — CID 101033956

IUPAC2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
SMILESCCCCCCCc1ccc(-c2nnc(-c3ccc(CCCC)cc3)s2)cc1
InChIInChI=1S/C25H32N2S/c1-3-5-7-8-9-11-21-14-18-23(19-15-21)25-27-26-24(28-25)22-16-12-20(13-17-22)10-6-4-2/h12-19H,3-11H2,1-2H3
InChIKeyPKMJIGWGKWETEZ-UHFFFAOYSA-N
MW392.61 g/mol
LogP7.73
Rot. Bonds11

About 2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole

2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole (PubChem CID 101033956) has the molecular formula C25H32N2S and a molecular weight of 392.61 g/mol. Its IUPAC name is 2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
PubChem CID101033956
Molecular FormulaC25H32N2S
Molecular Weight392.61 g/mol
Exact Mass392.23
IUPAC Name2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
SMILESCCCCCCCc1ccc(-c2nnc(-c3ccc(CCCC)cc3)s2)cc1
InChIInChI=1S/C25H32N2S/c1-3-5-7-8-9-11-21-14-18-23(19-15-21)25-27-26-24(28-25)22-16-12-20(13-17-22)10-6-4-2/h12-19H,3-11H2,1-2H3
InChIKeyPKMJIGWGKWETEZ-UHFFFAOYSA-N
XLogP7.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 57.73
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-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole
CID 54340876
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-butyl-4-nonylbenzene
CID 59545302
2-(4-dodecylphenyl)-1,3,4-thiadiazole
CID 141273812
2-[4-(5-heptylpyrimidin-2-yl)phenyl]-5-hexyl-1,3,4-thiadiazole
CID 19979815
2-butyl-5-(4-ethylphenyl)-1,3,4-thiadiazole
CID 19880000
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
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole (CID 101033956) is 2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole is CCCCCCCc1ccc(-c2nnc(-c3ccc(CCCC)cc3)s2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole?
The InChIKey is PKMJIGWGKWETEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2S/c1-3-5-7-8-9-11-21-14-18-23(19-15-21)25-27-26-24(28-25)22-16-12-20(13-17-22)10-6-4-2/h12-19H,3-11H2,1-2H3.
What are the key properties of 2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole?
2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole has a molecular weight of 392.61 g/mol, XLogP of 7.73, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 101033956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).