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

C8H9N5OS — CID 22401692

IUPAC4-amino-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCn1nc(N)c2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C8H9N5OS/c1-12-6-4(5(9)11-12)7(14)13-2-3-15-8(13)10-6/h2-3H2,1H3,(H2,9,11)
InChIKeyIZJFBTVFBDNBOP-UHFFFAOYSA-N
MW223.26 g/mol
LogP-0.18
Rot. Bonds

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

4-amino-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 22401692) has the molecular formula C8H9N5OS and a molecular weight of 223.26 g/mol. Its IUPAC name is 4-amino-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name4-amino-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID22401692
Molecular FormulaC8H9N5OS
Molecular Weight223.26 g/mol
Exact Mass223.05
IUPAC Name4-amino-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCn1nc(N)c2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C8H9N5OS/c1-12-6-4(5(9)11-12)7(14)13-2-3-15-8(13)10-6/h2-3H2,1H3,(H2,9,11)
InChIKeyIZJFBTVFBDNBOP-UHFFFAOYSA-N
XLogP-0.18
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-Dihydro-2-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(2H)-one
CID 610342
6,7-Dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 10198195
4-Amino-5-(2,2,2-trifluoroethyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
CID 22401685
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
5-Tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
CID 15337426
Methyl 4-amino-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-triene-5-carboxylate
CID 22401662
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
6,7-Dihydro-1-n-propylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 22401667
3-Acetylamino-6,7-dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 22401670
6,7-Dihydro-2-n-propylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(2H)-one
CID 22401672
6,7-Dihydro-1,6,7-trimethylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 22401673
3-Chloro-6,7-dihydro-1-methylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 22401675

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 4-amino-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 22401692) is 4-amino-6-methyl-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 4-amino-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 4-amino-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cn1nc(N)c2c(=O)n3c(nc21)SCC3.
What is the InChIKey of 4-amino-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is IZJFBTVFBDNBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5OS/c1-12-6-4(5(9)11-12)7(14)13-2-3-15-8(13)10-6/h2-3H2,1H3,(H2,9,11).
What are the key properties of 4-amino-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
4-amino-6-methyl-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 223.26 g/mol, XLogP of -0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-methyl-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 22401692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).