6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C9H10N4OS — CID 22401665

IUPAC6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCC1Cn2c(nc3c(cnn3C)c2=O)S1
InChIInChI=1S/C9H10N4OS/c1-5-4-13-8(14)6-3-10-12(2)7(6)11-9(13)15-5/h3,5H,4H2,1-2H3
InChIKeyRIWLEUAQDPWGRI-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.62
Rot. Bonds

About 6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 22401665) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID22401665
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCC1Cn2c(nc3c(cnn3C)c2=O)S1
InChIInChI=1S/C9H10N4OS/c1-5-4-13-8(14)6-3-10-12(2)7(6)11-9(13)15-5/h3,5H,4H2,1-2H3
InChIKeyRIWLEUAQDPWGRI-UHFFFAOYSA-N
XLogP0.62
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 22401665) is 6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CC1Cn2c(nc3c(cnn3C)c2=O)S1.
What is the InChIKey of 6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is RIWLEUAQDPWGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-5-4-13-8(14)6-3-10-12(2)7(6)11-9(13)15-5/h3,5H,4H2,1-2H3.
What are the key properties of 6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 222.27 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 22401665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).