2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole

C17H30N2S — CID 129288086

IUPAC2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(C2(C)CCCCCCCCCC2)s1
InChIInChI=1S/C17H30N2S/c1-14(2)15-18-19-16(20-15)17(3)12-10-8-6-4-5-7-9-11-13-17/h14H,4-13H2,1-3H3
InChIKeyWBUIVWSNYPEHOD-UHFFFAOYSA-N
MW294.51 g/mol
LogP5.83
Rot. Bonds2

About 2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole

2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 129288086) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is 2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID129288086
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Name2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(C2(C)CCCCCCCCCC2)s1
InChIInChI=1S/C17H30N2S/c1-14(2)15-18-19-16(20-15)17(3)12-10-8-6-4-5-7-9-11-13-17/h14H,4-13H2,1-3H3
InChIKeyWBUIVWSNYPEHOD-UHFFFAOYSA-N
XLogP5.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Octan-4-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 142253642
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-Bis(4-methylcyclohexyl)-1,3,4-thiadiazole
CID 18714561
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-Cyclohexyl-5-methyl-1,3,4-thiadiazole
CID 58853370
2-Tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole
CID 59476461

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole (CID 129288086) is 2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole is CC(C)c1nnc(C2(C)CCCCCCCCCC2)s1.
What is the InChIKey of 2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is WBUIVWSNYPEHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S/c1-14(2)15-18-19-16(20-15)17(3)12-10-8-6-4-5-7-9-11-13-17/h14H,4-13H2,1-3H3.
What are the key properties of 2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole?
2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 294.51 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcycloundecyl)-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 129288086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).