2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione

C11H10N4O2S — CID 153298126

IUPAC2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
SMILESC#CCn1c(=O)n(C)c(=O)c2c1nc1n2CCS1
InChIInChI=1S/C11H10N4O2S/c1-3-4-15-8-7(9(16)13(2)11(15)17)14-5-6-18-10(14)12-8/h1H,4-6H2,2H3
InChIKeyBVOAETAOUUXTJJ-UHFFFAOYSA-N
MW262.29 g/mol
LogP-0.36
Rot. Bonds1

About 2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione

2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione (PubChem CID 153298126) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione.

Molecular Properties

Compound Name2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
PubChem CID153298126
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
SMILESC#CCn1c(=O)n(C)c(=O)c2c1nc1n2CCS1
InChIInChI=1S/C11H10N4O2S/c1-3-4-15-8-7(9(16)13(2)11(15)17)14-5-6-18-10(14)12-8/h1H,4-6H2,2H3
InChIKeyBVOAETAOUUXTJJ-UHFFFAOYSA-N
XLogP-0.36
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate
CID 3840189
2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
CID 3097605
1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione
CID 153298174
N,N-bis(2-hydroxyethyl)-2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetamide
CID 3075380
1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 72697651
3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione
CID 146282996
3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 89243440
6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22401693
1,3,7-trimethyl-8-(3-pyrrolidin-1-ylprop-1-ynyl)purine-2,6-dione
CID 145163487
3,6-dimethyl-7-methylsulfanyl-1-prop-2-ynylimidazo[1,2-a][1,3,5]triazine-2,4-dione
CID 153298097
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione?
The IUPAC name of 2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione (CID 153298126) is 2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione.
What is the SMILES notation for 2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione?
The canonical SMILES for 2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione is C#CCn1c(=O)n(C)c(=O)c2c1nc1n2CCS1.
What is the InChIKey of 2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione?
The InChIKey is BVOAETAOUUXTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-3-4-15-8-7(9(16)13(2)11(15)17)14-5-6-18-10(14)12-8/h1H,4-6H2,2H3.
What are the key properties of 2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione?
2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione has a molecular weight of 262.29 g/mol, XLogP of -0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione is sourced from PubChem (CID 153298126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).