4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione

C8H11N5O2S — CID 155292871

IUPAC4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
SMILESCN1C(=O)N(C)C2NN3C(=O)CSC3=NC21
InChIInChI=1S/C8H11N5O2S/c1-11-5-6(12(2)8(11)15)10-13-4(14)3-16-7(13)9-5/h5-6,10H,3H2,1-2H3
InChIKeyILBOPDIXPDWYEG-UHFFFAOYSA-N
MW241.28 g/mol
LogP-0.91
Rot. Bonds

About 4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione

4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione (PubChem CID 155292871) has the molecular formula C8H11N5O2S and a molecular weight of 241.28 g/mol. Its IUPAC name is 4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione.

Molecular Properties

Compound Name4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
PubChem CID155292871
Molecular FormulaC8H11N5O2S
Molecular Weight241.28 g/mol
Exact Mass241.06
IUPAC Name4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
SMILESCN1C(=O)N(C)C2NN3C(=O)CSC3=NC21
InChIInChI=1S/C8H11N5O2S/c1-11-5-6(12(2)8(11)15)10-13-4(14)3-16-7(13)9-5/h5-6,10H,3H2,1-2H3
InChIKeyILBOPDIXPDWYEG-UHFFFAOYSA-N
XLogP-0.91
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione with MolForge

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Related Compounds

(2R,6S)-3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione;methanol
CID 139200287
4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione
CID 78199907
(3aS,6aR)-3,4,6-trimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 783880
methyl (5S)-5-(1,3-dimethylpyrazol-4-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51390791
1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione
CID 73200559
4,5,7-trimethyl-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazine-3,6-dione
CID 5159286
(1S,9R,16S)-9,16-dimethyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 99807172
4,5-difluoro-1,3-dimethylimidazolidin-2-one
CID 150532585
7H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 58191075
(3aS,6aR)-4-[2-[(3aS,6aS)-1,3,6-trimethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethyl]-1,3,6-trimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 124894058
(4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 95732849
4-[1,2-bis(dimethylamino)ethyl]-1,4-benzothiazin-3-one
CID 54401086

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The IUPAC name of 4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione (CID 155292871) is 4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione.
What is the SMILES notation for 4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The canonical SMILES for 4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione is CN1C(=O)N(C)C2NN3C(=O)CSC3=NC21.
What is the InChIKey of 4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The InChIKey is ILBOPDIXPDWYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2S/c1-11-5-6(12(2)8(11)15)10-13-4(14)3-16-7(13)9-5/h5-6,10H,3H2,1-2H3.
What are the key properties of 4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione has a molecular weight of 241.28 g/mol, XLogP of -0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione is sourced from PubChem (CID 155292871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).