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

C12H20N2S — CID 143474442

IUPAC2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole
SMILESCCCC(CCC)c1nnc(C2CC2)s1
InChIInChI=1S/C12H20N2S/c1-3-5-9(6-4-2)11-13-14-12(15-11)10-7-8-10/h9-10H,3-8H2,1-2H3
InChIKeyCGOFTOKYKBSPIO-UHFFFAOYSA-N
MW224.37 g/mol
LogP4.10
Rot. Bonds6

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

2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole (PubChem CID 143474442) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole
PubChem CID143474442
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole
SMILESCCCC(CCC)c1nnc(C2CC2)s1
InChIInChI=1S/C12H20N2S/c1-3-5-9(6-4-2)11-13-14-12(15-11)10-7-8-10/h9-10H,3-8H2,1-2H3
InChIKeyCGOFTOKYKBSPIO-UHFFFAOYSA-N
XLogP4.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole?
The IUPAC name of 2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole (CID 143474442) is 2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole is CCCC(CCC)c1nnc(C2CC2)s1.
What is the InChIKey of 2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole?
The InChIKey is CGOFTOKYKBSPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-3-5-9(6-4-2)11-13-14-12(15-11)10-7-8-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole?
2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole has a molecular weight of 224.37 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-heptan-4-yl-1,3,4-thiadiazole is sourced from PubChem (CID 143474442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).