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

C11H14N4OS — CID 15337425

IUPAC6-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCC(C)(C)n1ncc2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C11H14N4OS/c1-11(2,3)15-8-7(6-12-15)9(16)14-4-5-17-10(14)13-8/h6H,4-5H2,1-3H3
InChIKeyPYXKLRPZBDCWAM-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.45
Rot. Bonds

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

6-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 15337425) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 6-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name6-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID15337425
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name6-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCC(C)(C)n1ncc2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C11H14N4OS/c1-11(2,3)15-8-7(6-12-15)9(16)14-4-5-17-10(14)13-8/h6H,4-5H2,1-3H3
InChIKeyPYXKLRPZBDCWAM-UHFFFAOYSA-N
XLogP1.45
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1H)-one, 1-methyl-
CID 609734
1-tert-butyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135876286
1-(tert-butyl)-5-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 7118691
Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1H)-one, 1,6-dimethyl-
CID 3073768
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 31849309
N,N-diethyl-2-((1-(2-hydroxyethyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135752807
1,1'-(1,3-propanediyl)bis(5-ethyl-6-methylthio-4,5-dihydro-1H-pyrazolo(3,4-d)pyrimidin-4-one)
CID 90696150
6,7-Dihydro-2-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(2H)-one
CID 610342
1,5,6-Trimethyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 335483
3-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 16882088
5-amino-1-tert-butyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 33676560
1-(1,1-dioxidotetrahydrothiophen-3-yl)-5-methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 44058965

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-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-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 15337425) is 6-tert-butyl-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-tert-butyl-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-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CC(C)(C)n1ncc2c(=O)n3c(nc21)SCC3.
What is the InChIKey of 6-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is PYXKLRPZBDCWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-11(2,3)15-8-7(6-12-15)9(16)14-4-5-17-10(14)13-8/h6H,4-5H2,1-3H3.
What are the key properties of 6-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
6-tert-butyl-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 250.33 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-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 15337425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).