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

C9H11N5OS — CID 22401683

IUPAC6-methyl-4-(methylamino)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCNc1nn(C)c2nc3n(c(=O)c12)CCS3
InChIInChI=1S/C9H11N5OS/c1-10-6-5-7(13(2)12-6)11-9-14(8(5)15)3-4-16-9/h3-4H2,1-2H3,(H,10,12)
InChIKeyBVWUVCKXEFYPHY-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.28
Rot. Bonds1

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

6-methyl-4-(methylamino)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 22401683) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 6-methyl-4-(methylamino)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name6-methyl-4-(methylamino)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID22401683
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name6-methyl-4-(methylamino)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCNc1nn(C)c2nc3n(c(=O)c12)CCS3
InChIInChI=1S/C9H11N5OS/c1-10-6-5-7(13(2)12-6)11-9-14(8(5)15)3-4-16-9/h3-4H2,1-2H3,(H,10,12)
InChIKeyBVWUVCKXEFYPHY-UHFFFAOYSA-N
XLogP0.28
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.28
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
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
6,7-Dihydro-1-n-butylpyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-4(1H)-one
CID 22401676

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(methylamino)-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-methyl-4-(methylamino)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 22401683) is 6-methyl-4-(methylamino)-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-methyl-4-(methylamino)-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-methyl-4-(methylamino)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CNc1nn(C)c2nc3n(c(=O)c12)CCS3.
What is the InChIKey of 6-methyl-4-(methylamino)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is BVWUVCKXEFYPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-10-6-5-7(13(2)12-6)11-9-14(8(5)15)3-4-16-9/h3-4H2,1-2H3,(H,10,12).
What are the key properties of 6-methyl-4-(methylamino)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
6-methyl-4-(methylamino)-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 237.29 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(methylamino)-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 22401683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).