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

C22H38N2S — CID 15597084

IUPAC2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole
SMILESCCCCC1CCC(c2nnc(C3CCC(CCCC)CC3)s2)CC1
InChIInChI=1S/C22H38N2S/c1-3-5-7-17-9-13-19(14-10-17)21-23-24-22(25-21)20-15-11-18(12-16-20)8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyOYFBUAXJLRAPEW-UHFFFAOYSA-N
MW362.63 g/mol
LogP7.47
Rot. Bonds8

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

2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole (PubChem CID 15597084) has the molecular formula C22H38N2S and a molecular weight of 362.63 g/mol. Its IUPAC name is 2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole
PubChem CID15597084
Molecular FormulaC22H38N2S
Molecular Weight362.63 g/mol
Exact Mass362.28
IUPAC Name2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole
SMILESCCCCC1CCC(c2nnc(C3CCC(CCCC)CC3)s2)CC1
InChIInChI=1S/C22H38N2S/c1-3-5-7-17-9-13-19(14-10-17)21-23-24-22(25-21)20-15-11-18(12-16-20)8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyOYFBUAXJLRAPEW-UHFFFAOYSA-N
XLogP7.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole (CID 15597084) is 2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole is CCCCC1CCC(c2nnc(C3CCC(CCCC)CC3)s2)CC1.
What is the InChIKey of 2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole?
The InChIKey is OYFBUAXJLRAPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2S/c1-3-5-7-17-9-13-19(14-10-17)21-23-24-22(25-21)20-15-11-18(12-16-20)8-6-4-2/h17-20H,3-16H2,1-2H3.
What are the key properties of 2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole?
2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole has a molecular weight of 362.63 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-butylcyclohexyl)-1,3,4-thiadiazole is sourced from PubChem (CID 15597084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).