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

C9H16N4S — CID 65269256

IUPAC3-(azepan-1-yl)-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCNc1nc(N2CCCCCC2)ns1
InChIInChI=1S/C9H16N4S/c1-10-9-11-8(12-14-9)13-6-4-2-3-5-7-13/h2-7H2,1H3,(H,10,11,12)
InChIKeyZCVDXRIZKPDUKJ-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.96
Rot. Bonds2

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

3-(azepan-1-yl)-N-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 65269256) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-methyl-1,2,4-thiadiazol-5-amine
PubChem CID65269256
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name3-(azepan-1-yl)-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCNc1nc(N2CCCCCC2)ns1
InChIInChI=1S/C9H16N4S/c1-10-9-11-8(12-14-9)13-6-4-2-3-5-7-13/h2-7H2,1H3,(H,10,11,12)
InChIKeyZCVDXRIZKPDUKJ-UHFFFAOYSA-N
XLogP1.96
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.96
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)-N-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(azepan-1-yl)-N-methyl-1,2,4-thiadiazol-5-amine (CID 65269256) is 3-(azepan-1-yl)-N-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-methyl-1,2,4-thiadiazol-5-amine is CNc1nc(N2CCCCCC2)ns1.
What is the InChIKey of 3-(azepan-1-yl)-N-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is ZCVDXRIZKPDUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-10-9-11-8(12-14-9)13-6-4-2-3-5-7-13/h2-7H2,1H3,(H,10,11,12).
What are the key properties of 3-(azepan-1-yl)-N-methyl-1,2,4-thiadiazol-5-amine?
3-(azepan-1-yl)-N-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 212.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65269256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).