2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole

C19H25FN2S — CID 153428373

IUPAC2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
SMILESCCCCCC1CCC(c2nnc(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C19H25FN2S/c1-2-3-4-5-14-6-8-15(9-7-14)18-21-22-19(23-18)16-10-12-17(20)13-11-16/h10-15H,2-9H2,1H3
InChIKeyDASCLOCANVQTBC-UHFFFAOYSA-N
MW332.49 g/mol
LogP6.20
Rot. Bonds6

About 2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole

2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole (PubChem CID 153428373) has the molecular formula C19H25FN2S and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
PubChem CID153428373
Molecular FormulaC19H25FN2S
Molecular Weight332.49 g/mol
Exact Mass332.17
IUPAC Name2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
SMILESCCCCCC1CCC(c2nnc(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C19H25FN2S/c1-2-3-4-5-14-6-8-15(9-7-14)18-21-22-19(23-18)16-10-12-17(20)13-11-16/h10-15H,2-9H2,1H3
InChIKeyDASCLOCANVQTBC-UHFFFAOYSA-N
XLogP6.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 56.20
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-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
CID 59928886
2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole
CID 15597091
2-(3-bromo-4-nonoxyphenyl)-5-(4-butylcyclohexyl)-1,3,4-thiadiazole
CID 15597073
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
(3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone
CID 18690345
2-(4-fluorophenyl)-5-[4-(4-octylcyclohexyl)phenyl]pyrimidine
CID 18650826
2-pentyl-5-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3,4-thiadiazole
CID 19739061
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole (CID 153428373) is 2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole is CCCCCC1CCC(c2nnc(-c3ccc(F)cc3)s2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole?
The InChIKey is DASCLOCANVQTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2S/c1-2-3-4-5-14-6-8-15(9-7-14)18-21-22-19(23-18)16-10-12-17(20)13-11-16/h10-15H,2-9H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole?
2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole has a molecular weight of 332.49 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole is sourced from PubChem (CID 153428373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).