3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine

C8H14N4S — CID 28908362

IUPAC3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine
SMILESNc1nc(N2CCCCCC2)ns1
InChIInChI=1S/C8H14N4S/c9-7-10-8(11-13-7)12-5-3-1-2-4-6-12/h1-6H2,(H2,9,10,11)
InChIKeyUBJKGHNQOZOKBQ-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.50
Rot. Bonds1

About 3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine

3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 28908362) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine
PubChem CID28908362
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine
SMILESNc1nc(N2CCCCCC2)ns1
InChIInChI=1S/C8H14N4S/c9-7-10-8(11-13-7)12-5-3-1-2-4-6-12/h1-6H2,(H2,9,10,11)
InChIKeyUBJKGHNQOZOKBQ-UHFFFAOYSA-N
XLogP1.50
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine (CID 28908362) is 3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine is Nc1nc(N2CCCCCC2)ns1.
What is the InChIKey of 3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is UBJKGHNQOZOKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c9-7-10-8(11-13-7)12-5-3-1-2-4-6-12/h1-6H2,(H2,9,10,11).
What are the key properties of 3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine?
3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 198.29 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 28908362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).