2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione

C8H10N2OS — CID 10726118

IUPAC2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione
SMILESCc1nc2c(o1)CCCNC2=S
InChIInChI=1S/C8H10N2OS/c1-5-10-7-6(11-5)3-2-4-9-8(7)12/h2-4H2,1H3,(H,9,12)
InChIKeyWUWXKOKCOFBYMQ-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.19
Rot. Bonds

About 2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione

2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione (PubChem CID 10726118) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione.

Molecular Properties

Compound Name2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione
PubChem CID10726118
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione
SMILESCc1nc2c(o1)CCCNC2=S
InChIInChI=1S/C8H10N2OS/c1-5-10-7-6(11-5)3-2-4-9-8(7)12/h2-4H2,1H3,(H,9,12)
InChIKeyWUWXKOKCOFBYMQ-UHFFFAOYSA-N
XLogP1.19
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one
CID 10725722
2-(difluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine
CID 130943811
2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione
CID 10656085
5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine
CID 66705959
2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
CID 82651590
2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine;hydrochloride
CID 89599408
2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine
CID 135182613
2,8-Dimethyl-8-propan-2-yl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine
CID 144812595
2,8,8-Trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine
CID 144812682
Ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine
CID 144812688
N,5-dimethyl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-2-carboxamide;ethane
CID 172279220
N,5-dimethyl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-2-carboxamide
CID 172279221

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione?
The IUPAC name of 2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione (CID 10726118) is 2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione.
What is the SMILES notation for 2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione?
The canonical SMILES for 2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione is Cc1nc2c(o1)CCCNC2=S.
What is the InChIKey of 2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione?
The InChIKey is WUWXKOKCOFBYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-5-10-7-6(11-5)3-2-4-9-8(7)12/h2-4H2,1H3,(H,9,12).
What are the key properties of 2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione?
2-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione has a molecular weight of 182.25 g/mol, XLogP of 1.19, 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-[1,3]oxazolo[4,5-c]azepine-4-thione is sourced from PubChem (CID 10726118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).