3,7-dimethyl-6-sulfanylidenepurin-2-one

C7H8N4OS — CID 4135853

IUPAC3,7-dimethyl-6-sulfanylidenepurin-2-one
SMILESCn1cnc2c1c(=S)[nH]c(=O)n2C
InChIInChI=1S/C7H8N4OS/c1-10-3-8-5-4(10)6(13)9-7(12)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKeySKDLEARFTLHAKG-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.33
Rot. Bonds

About 3,7-dimethyl-6-sulfanylidenepurin-2-one

3,7-dimethyl-6-sulfanylidenepurin-2-one (PubChem CID 4135853) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 3,7-dimethyl-6-sulfanylidenepurin-2-one.

Molecular Properties

Compound Name3,7-dimethyl-6-sulfanylidenepurin-2-one
PubChem CID4135853
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name3,7-dimethyl-6-sulfanylidenepurin-2-one
SMILESCn1cnc2c1c(=S)[nH]c(=O)n2C
InChIInChI=1S/C7H8N4OS/c1-10-3-8-5-4(10)6(13)9-7(12)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKeySKDLEARFTLHAKG-UHFFFAOYSA-N
XLogP0.33
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Thioxanthine
CID 1268107
1,3,6,7-Tetrahydro-1,3,7-trimethyl-6-thioxo-2H-purin-2-one
CID 25768
alpha-Sarcin (Aspergillus giganteus)
CID 165365722
3,4-Dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
CID 9881656
1H-Purine-2,6-dithione, 3,7-dihydro-1,3,7-trimethyl-
CID 614598
3,7-Dimethylisoguanine
CID 12205232
6H-Purine-6-thione, 1,7-dihydro-2-amino-7-methyl-
CID 3038007
Nsc7863
CID 4388546
2-sulfanylidene-3,4-dihydro-1H-imidazo[1,5-a]pyrimidine-8-carbothioamide
CID 9794350
1-methyl-3-(2-methylpropyl)-6-sulfanylidene-7H-purin-2-one
CID 21715755
6-Imino-1,3-dimethyl-6,9-dihydro-1H-purin-2(3H)-one
CID 135460090
6-Thiotheophylline
CID 3036595

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-6-sulfanylidenepurin-2-one?
The IUPAC name of 3,7-dimethyl-6-sulfanylidenepurin-2-one (CID 4135853) is 3,7-dimethyl-6-sulfanylidenepurin-2-one.
What is the SMILES notation for 3,7-dimethyl-6-sulfanylidenepurin-2-one?
The canonical SMILES for 3,7-dimethyl-6-sulfanylidenepurin-2-one is Cn1cnc2c1c(=S)[nH]c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-6-sulfanylidenepurin-2-one?
The InChIKey is SKDLEARFTLHAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-10-3-8-5-4(10)6(13)9-7(12)11(5)2/h3H,1-2H3,(H,9,12,13).
What are the key properties of 3,7-dimethyl-6-sulfanylidenepurin-2-one?
3,7-dimethyl-6-sulfanylidenepurin-2-one has a molecular weight of 196.23 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6-sulfanylidenepurin-2-one is sourced from PubChem (CID 4135853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).