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

C10H18N4S — CID 65268634

IUPAC3-(azepan-1-yl)-N-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCNc1nc(N2CCCCCC2)ns1
InChIInChI=1S/C10H18N4S/c1-2-11-10-12-9(13-15-10)14-7-5-3-4-6-8-14/h2-8H2,1H3,(H,11,12,13)
InChIKeyYLYMMHNNUKTPHX-UHFFFAOYSA-N
MW226.35 g/mol
LogP2.35
Rot. Bonds3

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

3-(azepan-1-yl)-N-ethyl-1,2,4-thiadiazol-5-amine (PubChem CID 65268634) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-ethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-ethyl-1,2,4-thiadiazol-5-amine
PubChem CID65268634
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name3-(azepan-1-yl)-N-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCNc1nc(N2CCCCCC2)ns1
InChIInChI=1S/C10H18N4S/c1-2-11-10-12-9(13-15-10)14-7-5-3-4-6-8-14/h2-8H2,1H3,(H,11,12,13)
InChIKeyYLYMMHNNUKTPHX-UHFFFAOYSA-N
XLogP2.35
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 52.35
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-ethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(azepan-1-yl)-N-ethyl-1,2,4-thiadiazol-5-amine (CID 65268634) is 3-(azepan-1-yl)-N-ethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-ethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-ethyl-1,2,4-thiadiazol-5-amine is CCNc1nc(N2CCCCCC2)ns1.
What is the InChIKey of 3-(azepan-1-yl)-N-ethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is YLYMMHNNUKTPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-2-11-10-12-9(13-15-10)14-7-5-3-4-6-8-14/h2-8H2,1H3,(H,11,12,13).
What are the key properties of 3-(azepan-1-yl)-N-ethyl-1,2,4-thiadiazol-5-amine?
3-(azepan-1-yl)-N-ethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 226.35 g/mol, XLogP of 2.35, 3 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-ethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).