10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

C10H11N3OS — CID 136869054

IUPAC10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
SMILESCc1nn2c3c(c(=O)[nH]c2c1C)CSC3
InChIInChI=1S/C10H11N3OS/c1-5-6(2)12-13-8-4-15-3-7(8)10(14)11-9(5)13/h3-4H2,1-2H3,(H,11,14)
InChIKeyKHYKZHLVQZSLKF-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.39
Rot. Bonds

About 10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (PubChem CID 136869054) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.

Molecular Properties

Compound Name10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
PubChem CID136869054
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
SMILESCc1nn2c3c(c(=O)[nH]c2c1C)CSC3
InChIInChI=1S/C10H11N3OS/c1-5-6(2)12-13-8-4-15-3-7(8)10(14)11-9(5)13/h3-4H2,1-2H3,(H,11,14)
InChIKeyKHYKZHLVQZSLKF-UHFFFAOYSA-N
XLogP1.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one with MolForge

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Related Compounds

3,5-Dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875692
5-Tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875695
N-(2-(tert-butyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)propionamide
CID 3565915
N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-methylbutanamide
CID 5096501
N-(2-(tert-butyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)propionamide
CID 756253
N-(2-(tert-butyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)isobutyramide
CID 756259
N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2,2-dimethylpropanamide
CID 756269
N-(2-(tert-butyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)butyramide
CID 3412016
N-(2-tert-butyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl)cyclopropanecarboxamide
CID 4131919
N-(2-(tert-butyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)pentanamide
CID 4225476
N-(2-(tert-butyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)pivalamide
CID 5094734
N-(2-(tert-butyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)isobutyramide
CID 4451750

Frequently Asked Questions

What is the IUPAC name of 10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The IUPAC name of 10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (CID 136869054) is 10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.
What is the SMILES notation for 10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The canonical SMILES for 10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is Cc1nn2c3c(c(=O)[nH]c2c1C)CSC3.
What is the InChIKey of 10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The InChIKey is KHYKZHLVQZSLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-5-6(2)12-13-8-4-15-3-7(8)10(14)11-9(5)13/h3-4H2,1-2H3,(H,11,14).
What are the key properties of 10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one has a molecular weight of 221.28 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is sourced from PubChem (CID 136869054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).