ethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one

C10H15N3OS — CID 155744590

IUPACethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one
SMILESC=S1(C)=NC(=O)Cc2ncncc21.CC
InChIInChI=1S/C8H9N3OS.C2H6/c1-13(2)7-4-9-5-10-6(7)3-8(12)11-13;1-2/h4-5H,1,3H2,2H3;1-2H3
InChIKeyMGJOLYAURJORQT-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.34
Rot. Bonds

About ethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one

ethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one (PubChem CID 155744590) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is ethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one.

Molecular Properties

Compound Nameethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one
PubChem CID155744590
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Nameethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one
SMILESC=S1(C)=NC(=O)Cc2ncncc21.CC
InChIInChI=1S/C8H9N3OS.C2H6/c1-13(2)7-4-9-5-10-6(7)3-8(12)11-13;1-2/h4-5H,1,3H2,2H3;1-2H3
InChIKeyMGJOLYAURJORQT-UHFFFAOYSA-N
XLogP1.34
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8H-pyrido[4,3-d]pyrimidin-7-one
CID 67528187
2-methyl-2-oxo-2λ6-thia-3,8-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one
CID 155432018
5,7-dihydrocyclopenta[d]pyrimidin-6-one
CID 158368884
2-methyl-2-oxo-9-oxa-2λ6-thia-3,7-diazabicyclo[4.3.0]nona-1(6),2,7-trien-4-one
CID 155432014
ethane;5-methylidene-7,8-dihydro-6H-quinazoline
CID 143340702
ethane;7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 143170671
2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate
CID 174493888
1,1-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
CID 176729342
7,8-dihydro-6H-pyrido[3,4-d]pyrimidin-5-one
CID 82417594
6-tert-butyl-7H-cyclopenta[d]pyrimidine
CID 159135744
5-propan-2-yl-6,7-dihydropyrrolo[3,2-d]pyrimidine
CID 138607465
7-methylidene-8H-pyrido[4,3-d]pyrimidin-5-amine
CID 58429769

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one?
The IUPAC name of ethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one (CID 155744590) is ethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one.
What is the SMILES notation for ethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one?
The canonical SMILES for ethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one is C=S1(C)=NC(=O)Cc2ncncc21.CC.
What is the InChIKey of ethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one?
The InChIKey is MGJOLYAURJORQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS.C2H6/c1-13(2)7-4-9-5-10-6(7)3-8(12)11-13;1-2/h4-5H,1,3H2,2H3;1-2H3.
What are the key properties of ethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one?
ethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one has a molecular weight of 225.32 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-2-methylidene-2λ6-thia-3,7,9-triazabicyclo[4.4.0]deca-1(10),2,6,8-tetraen-4-one is sourced from PubChem (CID 155744590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).