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

C12H22N4S — CID 65268841

IUPAC3-(azepan-1-yl)-N-tert-butyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(N2CCCCCC2)ns1
InChIInChI=1S/C12H22N4S/c1-12(2,3)14-11-13-10(15-17-11)16-8-6-4-5-7-9-16/h4-9H2,1-3H3,(H,13,14,15)
InChIKeyNTDSZESUQYIKAU-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.13
Rot. Bonds2

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

3-(azepan-1-yl)-N-tert-butyl-1,2,4-thiadiazol-5-amine (PubChem CID 65268841) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-tert-butyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-tert-butyl-1,2,4-thiadiazol-5-amine
PubChem CID65268841
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name3-(azepan-1-yl)-N-tert-butyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(N2CCCCCC2)ns1
InChIInChI=1S/C12H22N4S/c1-12(2,3)14-11-13-10(15-17-11)16-8-6-4-5-7-9-16/h4-9H2,1-3H3,(H,13,14,15)
InChIKeyNTDSZESUQYIKAU-UHFFFAOYSA-N
XLogP3.13
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.13
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-tert-butyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(azepan-1-yl)-N-tert-butyl-1,2,4-thiadiazol-5-amine (CID 65268841) is 3-(azepan-1-yl)-N-tert-butyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-tert-butyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-tert-butyl-1,2,4-thiadiazol-5-amine is CC(C)(C)Nc1nc(N2CCCCCC2)ns1.
What is the InChIKey of 3-(azepan-1-yl)-N-tert-butyl-1,2,4-thiadiazol-5-amine?
The InChIKey is NTDSZESUQYIKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-12(2,3)14-11-13-10(15-17-11)16-8-6-4-5-7-9-16/h4-9H2,1-3H3,(H,13,14,15).
What are the key properties of 3-(azepan-1-yl)-N-tert-butyl-1,2,4-thiadiazol-5-amine?
3-(azepan-1-yl)-N-tert-butyl-1,2,4-thiadiazol-5-amine has a molecular weight of 254.40 g/mol, XLogP of 3.13, 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-tert-butyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).