3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione

C11H12N4O2S — CID 153298097

IUPAC3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione
SMILESC#CCn1c(=O)n(C)c(=O)n2c(C)c(SC)nc12
InChIInChI=1S/C11H12N4O2S/c1-5-6-14-9-12-8(18-4)7(2)15(9)11(17)13(3)10(14)16/h1H,6H2,2-4H3
InChIKeyBPZRXNNGIKCISS-UHFFFAOYSA-N
MW264.31 g/mol
LogP-0.14
Rot. Bonds2

About 3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione

3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione (PubChem CID 153298097) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione.

Molecular Properties

Compound Name3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione
PubChem CID153298097
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione
SMILESC#CCn1c(=O)n(C)c(=O)n2c(C)c(SC)nc12
InChIInChI=1S/C11H12N4O2S/c1-5-6-14-9-12-8(18-4)7(2)15(9)11(17)13(3)10(14)16/h1H,6H2,2-4H3
InChIKeyBPZRXNNGIKCISS-UHFFFAOYSA-N
XLogP-0.14
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione with MolForge

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Related Compounds

1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione
CID 153298174
3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 89243440
3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione
CID 146282996
8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 88896689
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
CID 153298126
4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 7214203
3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 88896690
6-butyl-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7520700
1,3-dibutyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
CID 155767075
8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 10854256
3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 157395062

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione?
The IUPAC name of 3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione (CID 153298097) is 3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione.
What is the SMILES notation for 3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione?
The canonical SMILES for 3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione is C#CCn1c(=O)n(C)c(=O)n2c(C)c(SC)nc12.
What is the InChIKey of 3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione?
The InChIKey is BPZRXNNGIKCISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-5-6-14-9-12-8(18-4)7(2)15(9)11(17)13(3)10(14)16/h1H,6H2,2-4H3.
What are the key properties of 3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione?
3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione has a molecular weight of 264.31 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione is sourced from PubChem (CID 153298097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).