2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole

C20H36N2S — CID 129288085

IUPAC2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole
SMILESCc1nnc(C2(C)CCCCCCCCCCCCCCC2)s1
InChIInChI=1S/C20H36N2S/c1-18-21-22-19(23-18)20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20/h3-17H2,1-2H3
InChIKeyYBIKKRRCNGIABU-UHFFFAOYSA-N
MW336.59 g/mol
LogP6.97
Rot. Bonds1

About 2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole

2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole (PubChem CID 129288085) has the molecular formula C20H36N2S and a molecular weight of 336.59 g/mol. Its IUPAC name is 2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole
PubChem CID129288085
Molecular FormulaC20H36N2S
Molecular Weight336.59 g/mol
Exact Mass336.26
IUPAC Name2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole
SMILESCc1nnc(C2(C)CCCCCCCCCCCCCCC2)s1
InChIInChI=1S/C20H36N2S/c1-18-21-22-19(23-18)20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20/h3-17H2,1-2H3
InChIKeyYBIKKRRCNGIABU-UHFFFAOYSA-N
XLogP6.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Difluoromethyl)-5-(3-methylnonan-3-yl)-1,3,4-thiadiazole
CID 170120734
2-(Difluoromethyl)-5-(4-methyldecan-4-yl)-1,3,4-thiadiazole
CID 170121692
2,5-Bis(4-butylcyclohexyl)-1,3,4-thiadiazole
CID 15597084
2-(4-Butylcyclohexyl)-5-(4-heptylcyclohexyl)-1,3,4-thiadiazole
CID 15597085
2,5-Bis(4-hexylcyclohexyl)-1,3,4-thiadiazole
CID 15597091
2,5-Dioctyl-1,3,4-thiadiazole
CID 18332293
2-[trans-4-(trans-4-n-Propylcyclohexyl)cyclohexyl]-5-propyl-1,3,4-thiadiazole
CID 19879945
2-Methyl-5-(3-methylpentan-3-yl)-1,3,4-thiadiazole
CID 21365760
2-Methyl-5-tridecyl-1,3,4-thiadiazole
CID 23346374
2-Ethyl-5-(4-ethylcyclohexyl)-1,3,4-thiadiazole
CID 70849933
2-Tert-butyl-5-(4-ethylcyclohexyl)-1,3,4-thiadiazole
CID 70849963
2-(4-Tert-butylcyclohexyl)-5-methyl-1,3,4-thiadiazole
CID 89949184

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole (CID 129288085) is 2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole is Cc1nnc(C2(C)CCCCCCCCCCCCCCC2)s1.
What is the InChIKey of 2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole?
The InChIKey is YBIKKRRCNGIABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2S/c1-18-21-22-19(23-18)20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20/h3-17H2,1-2H3.
What are the key properties of 2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole?
2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole has a molecular weight of 336.59 g/mol, XLogP of 6.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole is sourced from PubChem (CID 129288085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).