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

C7H4N4OS — CID 3073764

IUPAC10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESO=c1c2cn[nH]c2nc2sccn12
InChIInChI=1S/C7H4N4OS/c12-6-4-3-8-10-5(4)9-7-11(6)1-2-13-7/h1-3H,(H,8,10)
InChIKeySUIKOQQKAJOJIZ-UHFFFAOYSA-N
MW192.20 g/mol
LogP0.63
Rot. Bonds

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

10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 3073764) has the molecular formula C7H4N4OS and a molecular weight of 192.20 g/mol. Its IUPAC name is 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID3073764
Molecular FormulaC7H4N4OS
Molecular Weight192.20 g/mol
Exact Mass192.01
IUPAC Name10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESO=c1c2cn[nH]c2nc2sccn12
InChIInChI=1S/C7H4N4OS/c12-6-4-3-8-10-5(4)9-7-11(6)1-2-13-7/h1-3H,(H,8,10)
InChIKeySUIKOQQKAJOJIZ-UHFFFAOYSA-N
XLogP0.63
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one with MolForge

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Related Compounds

Allopurinol
CID 135401907
N-methyl-2-((4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135472838
Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1H)-one, 1-methyl-
CID 609734
Allopurinol (monosodium salt)
CID 135534565
6-(propylthio)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135517169
6-(allylthio)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135472830
6-(isopentylthio)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135472839
6-Ethylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135517158
6-(2-Oxo-2-piperidin-1-ylethyl)sulfanyl-1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 135517184
6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135483440
N-isopropyl-2-((4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135541124
Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1H)-one, 6-methyl-
CID 382390

Frequently Asked Questions

What is the IUPAC name of 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The IUPAC name of 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 3073764) is 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.
What is the SMILES notation for 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The canonical SMILES for 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is O=c1c2cn[nH]c2nc2sccn12.
What is the InChIKey of 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is SUIKOQQKAJOJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4OS/c12-6-4-3-8-10-5(4)9-7-11(6)1-2-13-7/h1-3H,(H,8,10).
What are the key properties of 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one has a molecular weight of 192.20 g/mol, XLogP of 0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is sourced from PubChem (CID 3073764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).