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

C8H13ClN2S — CID 22620749

IUPAC2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrochloride
SMILESCc1nc2c(s1)CCNCC2.Cl
InChIInChI=1S/C8H12N2S.ClH/c1-6-10-7-2-4-9-5-3-8(7)11-6;/h9H,2-5H2,1H3;1H
InChIKeyWFTOTVBSUQBNIY-UHFFFAOYSA-N
MW204.73 g/mol
LogP1.56
Rot. Bonds

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

2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrochloride (PubChem CID 22620749) has the molecular formula C8H13ClN2S and a molecular weight of 204.73 g/mol. Its IUPAC name is 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrochloride.

Molecular Properties

Compound Name2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrochloride
PubChem CID22620749
Molecular FormulaC8H13ClN2S
Molecular Weight204.73 g/mol
Exact Mass204.05
IUPAC Name2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrochloride
SMILESCc1nc2c(s1)CCNCC2.Cl
InChIInChI=1S/C8H12N2S.ClH/c1-6-10-7-2-4-9-5-3-8(7)11-6;/h9H,2-5H2,1H3;1H
InChIKeyWFTOTVBSUQBNIY-UHFFFAOYSA-N
XLogP1.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.73
LogP ≤ 51.56
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;hydrochloride?
The IUPAC name of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrochloride (CID 22620749) is 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrochloride.
What is the SMILES notation for 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrochloride?
The canonical SMILES for 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrochloride is Cc1nc2c(s1)CCNCC2.Cl.
What is the InChIKey of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrochloride?
The InChIKey is WFTOTVBSUQBNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S.ClH/c1-6-10-7-2-4-9-5-3-8(7)11-6;/h9H,2-5H2,1H3;1H.
What are the key properties of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrochloride?
2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrochloride has a molecular weight of 204.73 g/mol, XLogP of 1.56, 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;hydrochloride is sourced from PubChem (CID 22620749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).