2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole

C16H30N2S — CID 129095793

IUPAC2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole
SMILESCCCCCCC(C)(CCCCCC)c1nncs1
InChIInChI=1S/C16H30N2S/c1-4-6-8-10-12-16(3,13-11-9-7-5-2)15-18-17-14-19-15/h14H,4-13H2,1-3H3
InChIKeyJICXZGPBYPLKFG-UHFFFAOYSA-N
MW282.50 g/mol
LogP5.74
Rot. Bonds11

About 2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole

2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole (PubChem CID 129095793) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole
PubChem CID129095793
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole
SMILESCCCCCCC(C)(CCCCCC)c1nncs1
InChIInChI=1S/C16H30N2S/c1-4-6-8-10-12-16(3,13-11-9-7-5-2)15-18-17-14-19-15/h14H,4-13H2,1-3H3
InChIKeyJICXZGPBYPLKFG-UHFFFAOYSA-N
XLogP5.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.50
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-Ethylhexyl)-1,3,4-thiadiazole
CID 20427074
2-(2-Propan-2-yloctyl)-1,3,4-thiadiazole
CID 20429659
2-(4,4-Dimethylpentyl)-1,3,4-thiadiazole
CID 59842134
2-(4-Ethylcyclohexyl)-1,3,4-thiadiazole
CID 68309407
2-(5-Methylnonan-5-yl)-5-(2-methylpropyl)-1,3,4-thiadiazole
CID 91153040
2-(2-Methylhexan-2-yl)-1,3,4-thiadiazole
CID 91496089
2,5-Bis(2-methyloctan-2-yl)-1,3,4-thiadiazole
CID 117830753
2-(2-Methyloctan-2-yl)-1,3,4-thiadiazole
CID 117830761
2-Methyl-5-(5-methyltridecan-5-yl)-1,3,4-thiadiazole
CID 117982361
2-Heptan-4-yl-1,3,4-thiadiazole
CID 123906730
2-Tridecan-7-yl-1,3,4-thiadiazole
CID 126513101
2-Methyl-5-(1-methylcyclohexadecyl)-1,3,4-thiadiazole
CID 129288085

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole (CID 129095793) is 2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole is CCCCCCC(C)(CCCCCC)c1nncs1.
What is the InChIKey of 2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole?
The InChIKey is JICXZGPBYPLKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-4-6-8-10-12-16(3,13-11-9-7-5-2)15-18-17-14-19-15/h14H,4-13H2,1-3H3.
What are the key properties of 2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole?
2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole has a molecular weight of 282.50 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyltridecan-7-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 129095793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).