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

C16H30N2S — CID 126698830

IUPAC5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole
SMILESCCCCC(C)(CC)c1nc(C(C)(C)CCC)ns1
InChIInChI=1S/C16H30N2S/c1-7-10-12-16(6,9-3)14-17-13(18-19-14)15(4,5)11-8-2/h7-12H2,1-6H3
InChIKeyMROCFGXIBXFBBZ-UHFFFAOYSA-N
MW282.50 g/mol
LogP5.47
Rot. Bonds8

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

5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole (PubChem CID 126698830) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole
PubChem CID126698830
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole
SMILESCCCCC(C)(CC)c1nc(C(C)(C)CCC)ns1
InChIInChI=1S/C16H30N2S/c1-7-10-12-16(6,9-3)14-17-13(18-19-14)15(4,5)11-8-2/h7-12H2,1-6H3
InChIKeyMROCFGXIBXFBBZ-UHFFFAOYSA-N
XLogP5.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole (CID 126698830) is 5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole is CCCCC(C)(CC)c1nc(C(C)(C)CCC)ns1.
What is the InChIKey of 5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole?
The InChIKey is MROCFGXIBXFBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-7-10-12-16(6,9-3)14-17-13(18-19-14)15(4,5)11-8-2/h7-12H2,1-6H3.
What are the key properties of 5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole?
5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole has a molecular weight of 282.50 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylheptan-3-yl)-3-(2-methylpentan-2-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 126698830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).