2-heptan-4-yl-5-methyl-1,3,4-thiadiazole

C10H18N2S — CID 129260132

IUPAC2-heptan-4-yl-5-methyl-1,3,4-thiadiazole
SMILESCCCC(CCC)c1nnc(C)s1
InChIInChI=1S/C10H18N2S/c1-4-6-9(7-5-2)10-12-11-8(3)13-10/h9H,4-7H2,1-3H3
InChIKeyXZLBYVBEMSPYTE-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.53
Rot. Bonds5

About 2-heptan-4-yl-5-methyl-1,3,4-thiadiazole

2-heptan-4-yl-5-methyl-1,3,4-thiadiazole (PubChem CID 129260132) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 2-heptan-4-yl-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-heptan-4-yl-5-methyl-1,3,4-thiadiazole
PubChem CID129260132
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name2-heptan-4-yl-5-methyl-1,3,4-thiadiazole
SMILESCCCC(CCC)c1nnc(C)s1
InChIInChI=1S/C10H18N2S/c1-4-6-9(7-5-2)10-12-11-8(3)13-10/h9H,4-7H2,1-3H3
InChIKeyXZLBYVBEMSPYTE-UHFFFAOYSA-N
XLogP3.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.53
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-(4-methylcyclohexyl)-1,3,4-thiadiazole
CID 153456388
2,5-Dibutyl-1,3,4-thiadiazole
CID 12639665
2,5-Dihexyl-1,3,4-thiadiazole
CID 12639666
2-Cyclohexyl-5-(difluoromethyl)-1,3,4-thiadiazole
CID 153404799
2-Bromo-5-cyclohexyl-1,3,4-thiadiazole
CID 13655457
2,5-Bis(4-methylcyclohexyl)-1,3,4-thiadiazole
CID 18714561
2-(2-Ethylhexyl)-1,3,4-thiadiazole
CID 20427074
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-(2-methylpropyl)-1,3,4-thiadiazole
CID 58970612

Frequently Asked Questions

What is the IUPAC name of 2-heptan-4-yl-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-heptan-4-yl-5-methyl-1,3,4-thiadiazole (CID 129260132) is 2-heptan-4-yl-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-heptan-4-yl-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-heptan-4-yl-5-methyl-1,3,4-thiadiazole is CCCC(CCC)c1nnc(C)s1.
What is the InChIKey of 2-heptan-4-yl-5-methyl-1,3,4-thiadiazole?
The InChIKey is XZLBYVBEMSPYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-4-6-9(7-5-2)10-12-11-8(3)13-10/h9H,4-7H2,1-3H3.
What are the key properties of 2-heptan-4-yl-5-methyl-1,3,4-thiadiazole?
2-heptan-4-yl-5-methyl-1,3,4-thiadiazole has a molecular weight of 198.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-4-yl-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 129260132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).