4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C13H17N3OS2 — CID 662835

IUPAC4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCNc1nc2sc3c(c2c(=O)n1C)CC(C)(C)SC3
InChIInChI=1S/C13H17N3OS2/c1-13(2)5-7-8(6-18-13)19-10-9(7)11(17)16(4)12(14-3)15-10/h5-6H2,1-4H3,(H,14,15)
InChIKeyMCELVCQLZIZHSQ-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.60
Rot. Bonds1

About 4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 662835) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID662835
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCNc1nc2sc3c(c2c(=O)n1C)CC(C)(C)SC3
InChIInChI=1S/C13H17N3OS2/c1-13(2)5-7-8(6-18-13)19-10-9(7)11(17)16(4)12(14-3)15-10/h5-6H2,1-4H3,(H,14,15)
InChIKeyMCELVCQLZIZHSQ-UHFFFAOYSA-N
XLogP2.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 662835) is 4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CNc1nc2sc3c(c2c(=O)n1C)CC(C)(C)SC3.
What is the InChIKey of 4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is MCELVCQLZIZHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-13(2)5-7-8(6-18-13)19-10-9(7)11(17)16(4)12(14-3)15-10/h5-6H2,1-4H3,(H,14,15).
What are the key properties of 4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 295.43 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12,12-trimethyl-5-(methylamino)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 662835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).