8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one

C13H20N4OS2 — CID 4596120

IUPAC8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCCC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C13H20N4OS2/c1-13(2,3)6-7-20-11-14-8-9(15-11)16(4)12(18)17(5)10(8)19/h6-7H2,1-5H3,(H,14,15)
InChIKeyJYSOLGRVTYZIHZ-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.86
Rot. Bonds3

About 8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one

8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 4596120) has the molecular formula C13H20N4OS2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
PubChem CID4596120
Molecular FormulaC13H20N4OS2
Molecular Weight312.46 g/mol
Exact Mass312.11
IUPAC Name8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCCC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C13H20N4OS2/c1-13(2,3)6-7-20-11-14-8-9(15-11)16(4)12(18)17(5)10(8)19/h6-7H2,1-5H3,(H,14,15)
InChIKeyJYSOLGRVTYZIHZ-UHFFFAOYSA-N
XLogP2.86
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one
CID 3246363
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
CID 4261790
1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one
CID 98170604
3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one
CID 155704930
N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 3580076
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]acetaldehyde
CID 3553591
6-(3,3-dimethylbutylsulfanyl)-1,3-dimethylpyrimidine-2,4-dione
CID 100960054
1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
CID 3819701
8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 61167628
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157

Frequently Asked Questions

What is the IUPAC name of 8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (CID 4596120) is 8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is Cn1c(=S)c2[nH]c(SCCC(C)(C)C)nc2n(C)c1=O.
What is the InChIKey of 8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is JYSOLGRVTYZIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS2/c1-13(2,3)6-7-20-11-14-8-9(15-11)16(4)12(18)17(5)10(8)19/h6-7H2,1-5H3,(H,14,15).
What are the key properties of 8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 312.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 4596120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).