2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole

C11H20N2S — CID 143722668

IUPAC2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole
SMILESCCCC(C)(CCC)c1nnc(C)s1
InChIInChI=1S/C11H20N2S/c1-5-7-11(4,8-6-2)10-13-12-9(3)14-10/h5-8H2,1-4H3
InChIKeySKXPFOROJNMQEL-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.70
Rot. Bonds5

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

2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole (PubChem CID 143722668) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole
PubChem CID143722668
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole
SMILESCCCC(C)(CCC)c1nnc(C)s1
InChIInChI=1S/C11H20N2S/c1-5-7-11(4,8-6-2)10-13-12-9(3)14-10/h5-8H2,1-4H3
InChIKeySKXPFOROJNMQEL-UHFFFAOYSA-N
XLogP3.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.70
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-Dihexyl-1,3,4-thiadiazole
CID 12639666
2-Methyl-5-(3-methylpentan-3-yl)-1,3,4-thiadiazole
CID 21365760
2-Methyl-5-(2-methylbutan-2-yl)-1,3,4-thiadiazole
CID 54363891
2-Cyclohexyl-5-methyl-1,3,4-thiadiazole
CID 58853370
2-Tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole
CID 59476461
2-Tert-butyl-5-(2,4-dimethylpentan-2-yl)-1,3,4-thiadiazole
CID 59593317
2-(4,4-Dimethylpentyl)-1,3,4-thiadiazole
CID 59842134
2-(2,2-Dimethylpropyl)-5-ethyl-1,3,4-thiadiazole
CID 68061652
2,5-Dipentyl-1,3,4-thiadiazole
CID 69768911

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole (CID 143722668) is 2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole is CCCC(C)(CCC)c1nnc(C)s1.
What is the InChIKey of 2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole?
The InChIKey is SKXPFOROJNMQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-5-7-11(4,8-6-2)10-13-12-9(3)14-10/h5-8H2,1-4H3.
What are the key properties of 2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole?
2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole has a molecular weight of 212.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 143722668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).