1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione

C10H12N4O2S — CID 3819701

IUPAC1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
SMILESC=CCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H12N4O2S/c1-4-5-17-9-11-6-7(12-9)13(2)10(16)14(3)8(6)15/h4H,1,5H2,2-3H3,(H,11,12)
InChIKeyJIADINOOTRWRDU-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.24
Rot. Bonds3

About 1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione

1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione (PubChem CID 3819701) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
PubChem CID3819701
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
SMILESC=CCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H12N4O2S/c1-4-5-17-9-11-6-7(12-9)13(2)10(16)14(3)8(6)15/h4H,1,5H2,2-3H3,(H,11,12)
InChIKeyJIADINOOTRWRDU-UHFFFAOYSA-N
XLogP0.24
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
CID 3553591
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 155185564
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157
N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 3580076
1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione
CID 118467472
1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione
CID 91650442
8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 17383508
8-[3-(4-ethyl-1,3-oxazol-2-yl)-2-oxopropyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 90448091
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 23857745
1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione
CID 5380636

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione (CID 3819701) is 1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione is C=CCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione?
The InChIKey is JIADINOOTRWRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-4-5-17-9-11-6-7(12-9)13(2)10(16)14(3)8(6)15/h4H,1,5H2,2-3H3,(H,11,12).
What are the key properties of 1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione?
1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione has a molecular weight of 252.30 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione is sourced from PubChem (CID 3819701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).