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

C12H22N2S — CID 142514292

IUPAC2-heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole
SMILESCCCCC(CC)c1nnc(C(C)C)s1
InChIInChI=1S/C12H22N2S/c1-5-7-8-10(6-2)12-14-13-11(15-12)9(3)4/h9-10H,5-8H2,1-4H3
InChIKeyCZSOKYWJZJBXMW-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.35
Rot. Bonds6

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

2-heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 142514292) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 2-heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID142514292
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name2-heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole
SMILESCCCCC(CC)c1nnc(C(C)C)s1
InChIInChI=1S/C12H22N2S/c1-5-7-8-10(6-2)12-14-13-11(15-12)9(3)4/h9-10H,5-8H2,1-4H3
InChIKeyCZSOKYWJZJBXMW-UHFFFAOYSA-N
XLogP4.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.35
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-3-yl-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole (CID 142514292) is 2-heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole is CCCCC(CC)c1nnc(C(C)C)s1.
What is the InChIKey of 2-heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is CZSOKYWJZJBXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-5-7-8-10(6-2)12-14-13-11(15-12)9(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole?
2-heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 226.39 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 142514292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).