13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one

C12H13N3O2S — CID 5410076

IUPAC13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one
SMILESCC1(C)Cc2nc3[nH]c(=S)[nH]c(=O)c3cc2CO1
InChIInChI=1S/C12H13N3O2S/c1-12(2)4-8-6(5-17-12)3-7-9(13-8)14-11(18)15-10(7)16/h3H,4-5H2,1-2H3,(H2,13,14,15,16,18)
InChIKeyDPIBMWYRWSEAMJ-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.83
Rot. Bonds

About 13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one

13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one (PubChem CID 5410076) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one.

Molecular Properties

Compound Name13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one
PubChem CID5410076
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one
SMILESCC1(C)Cc2nc3[nH]c(=S)[nH]c(=O)c3cc2CO1
InChIInChI=1S/C12H13N3O2S/c1-12(2)4-8-6(5-17-12)3-7-9(13-8)14-11(18)15-10(7)16/h3H,4-5H2,1-2H3,(H2,13,14,15,16,18)
InChIKeyDPIBMWYRWSEAMJ-UHFFFAOYSA-N
XLogP1.83
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-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 13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one?
The IUPAC name of 13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one (CID 5410076) is 13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one.
What is the SMILES notation for 13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one?
The canonical SMILES for 13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one is CC1(C)Cc2nc3[nH]c(=S)[nH]c(=O)c3cc2CO1.
What is the InChIKey of 13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one?
The InChIKey is DPIBMWYRWSEAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-12(2)4-8-6(5-17-12)3-7-9(13-8)14-11(18)15-10(7)16/h3H,4-5H2,1-2H3,(H2,13,14,15,16,18).
What are the key properties of 13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one?
13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one has a molecular weight of 263.32 g/mol, XLogP of 1.83, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-5-sulfanylidene-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-7-one is sourced from PubChem (CID 5410076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).