2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride

C8H14Cl2N2S — CID 155820295

IUPAC2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride
SMILESCc1nc2c(s1)CCNCC2.Cl.Cl
InChIInChI=1S/C8H12N2S.2ClH/c1-6-10-7-2-4-9-5-3-8(7)11-6;;/h9H,2-5H2,1H3;2*1H
InChIKeyMHORIOSSGQJTED-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.98
Rot. Bonds

About 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride

2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride (PubChem CID 155820295) has the molecular formula C8H14Cl2N2S and a molecular weight of 241.19 g/mol. Its IUPAC name is 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride.

Molecular Properties

Compound Name2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride
PubChem CID155820295
Molecular FormulaC8H14Cl2N2S
Molecular Weight241.19 g/mol
Exact Mass240.03
IUPAC Name2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride
SMILESCc1nc2c(s1)CCNCC2.Cl.Cl
InChIInChI=1S/C8H12N2S.2ClH/c1-6-10-7-2-4-9-5-3-8(7)11-6;;/h9H,2-5H2,1H3;2*1H
InChIKeyMHORIOSSGQJTED-UHFFFAOYSA-N
XLogP1.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride?
The IUPAC name of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride (CID 155820295) is 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride.
What is the SMILES notation for 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride?
The canonical SMILES for 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride is Cc1nc2c(s1)CCNCC2.Cl.Cl.
What is the InChIKey of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride?
The InChIKey is MHORIOSSGQJTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S.2ClH/c1-6-10-7-2-4-9-5-3-8(7)11-6;;/h9H,2-5H2,1H3;2*1H.
What are the key properties of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride?
2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride has a molecular weight of 241.19 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;dihydrochloride is sourced from PubChem (CID 155820295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).