ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

C12H22N2S — CID 142576329

IUPACethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESCC.Cc1nc2c(s1)CC(C)(C)NCC2
InChIInChI=1S/C10H16N2S.C2H6/c1-7-12-8-4-5-11-10(2,3)6-9(8)13-7;1-2/h11H,4-6H2,1-3H3;1-2H3
InChIKeyVWXWMKMMKWXAGR-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.94
Rot. Bonds

About ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 142576329) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Nameethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID142576329
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Nameethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESCC.Cc1nc2c(s1)CC(C)(C)NCC2
InChIInChI=1S/C10H16N2S.C2H6/c1-7-12-8-4-5-11-10(2,3)6-9(8)13-7;1-2/h11H,4-6H2,1-3H3;1-2H3
InChIKeyVWXWMKMMKWXAGR-UHFFFAOYSA-N
XLogP2.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 142576329) is ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is CC.Cc1nc2c(s1)CC(C)(C)NCC2.
What is the InChIKey of ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is VWXWMKMMKWXAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S.C2H6/c1-7-12-8-4-5-11-10(2,3)6-9(8)13-7;1-2/h11H,4-6H2,1-3H3;1-2H3.
What are the key properties of ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 226.39 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,7,7-trimethyl-4,5,6,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 142576329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).