2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole

C26H46N2S — CID 15597091

IUPAC2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole
SMILESCCCCCCC1CCC(c2nnc(C3CCC(CCCCCC)CC3)s2)CC1
InChIInChI=1S/C26H46N2S/c1-3-5-7-9-11-21-13-17-23(18-14-21)25-27-28-26(29-25)24-19-15-22(16-20-24)12-10-8-6-4-2/h21-24H,3-20H2,1-2H3
InChIKeyMSEIDSVWQXZLKB-UHFFFAOYSA-N
MW418.74 g/mol
LogP9.03
Rot. Bonds12

About 2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole

2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole (PubChem CID 15597091) has the molecular formula C26H46N2S and a molecular weight of 418.74 g/mol. Its IUPAC name is 2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole
PubChem CID15597091
Molecular FormulaC26H46N2S
Molecular Weight418.74 g/mol
Exact Mass418.34
IUPAC Name2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole
SMILESCCCCCCC1CCC(c2nnc(C3CCC(CCCCCC)CC3)s2)CC1
InChIInChI=1S/C26H46N2S/c1-3-5-7-9-11-21-13-17-23(18-14-21)25-27-28-26(29-25)24-19-15-22(16-20-24)12-10-8-6-4-2/h21-24H,3-20H2,1-2H3
InChIKeyMSEIDSVWQXZLKB-UHFFFAOYSA-N
XLogP9.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 59.03
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-fluorophenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
CID 153428373
2-(4-decoxyphenyl)-5-(4-pentylcyclohexyl)-1,3,4-thiadiazole
CID 59928886
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
2-amino-N-[5-(4-butylcyclohexyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 39176888
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole (CID 15597091) is 2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole is CCCCCCC1CCC(c2nnc(C3CCC(CCCCCC)CC3)s2)CC1.
What is the InChIKey of 2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole?
The InChIKey is MSEIDSVWQXZLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2S/c1-3-5-7-9-11-21-13-17-23(18-14-21)25-27-28-26(29-25)24-19-15-22(16-20-24)12-10-8-6-4-2/h21-24H,3-20H2,1-2H3.
What are the key properties of 2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole?
2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole has a molecular weight of 418.74 g/mol, XLogP of 9.03, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-hexylcyclohexyl)-1,3,4-thiadiazole is sourced from PubChem (CID 15597091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).