3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one

C7H8N2O2S — CID 155432071

IUPAC3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one
SMILESCS1(=O)=NC(=O)c2[nH]ccc2C1
InChIInChI=1S/C7H8N2O2S/c1-12(11)4-5-2-3-8-6(5)7(10)9-12/h2-3,8H,4H2,1H3
InChIKeyBKUFHSDLEVGXPS-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.77
Rot. Bonds

About 3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one

3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one (PubChem CID 155432071) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one.

Molecular Properties

Compound Name3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one
PubChem CID155432071
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one
SMILESCS1(=O)=NC(=O)c2[nH]ccc2C1
InChIInChI=1S/C7H8N2O2S/c1-12(11)4-5-2-3-8-6(5)7(10)9-12/h2-3,8H,4H2,1H3
InChIKeyBKUFHSDLEVGXPS-UHFFFAOYSA-N
XLogP0.77
TPSA62.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one 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 3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one?
The IUPAC name of 3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one (CID 155432071) is 3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one.
What is the SMILES notation for 3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one?
The canonical SMILES for 3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one is CS1(=O)=NC(=O)c2[nH]ccc2C1.
What is the InChIKey of 3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one?
The InChIKey is BKUFHSDLEVGXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-12(11)4-5-2-3-8-6(5)7(10)9-12/h2-3,8H,4H2,1H3.
What are the key properties of 3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one?
3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one has a molecular weight of 184.22 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-oxo-3λ6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one is sourced from PubChem (CID 155432071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).