1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one

C9H12N4OS — CID 70978515

IUPAC1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one
SMILESCCCCn1c(=S)[nH]c2nc[nH]c2c1=O
InChIInChI=1S/C9H12N4OS/c1-2-3-4-13-8(14)6-7(11-5-10-6)12-9(13)15/h5H,2-4H2,1H3,(H,10,11)(H,12,15)
InChIKeyRTMRNEWBXQAFQB-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.58
Rot. Bonds3

About 1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one

1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one (PubChem CID 70978515) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one.

Molecular Properties

Compound Name1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one
PubChem CID70978515
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one
SMILESCCCCn1c(=S)[nH]c2nc[nH]c2c1=O
InChIInChI=1S/C9H12N4OS/c1-2-3-4-13-8(14)6-7(11-5-10-6)12-9(13)15/h5H,2-4H2,1H3,(H,10,11)(H,12,15)
InChIKeyRTMRNEWBXQAFQB-UHFFFAOYSA-N
XLogP1.58
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-2-sulfanylidene-3,7-dihydropurin-6-one
CID 142820609
3-propyl-2-sulfanylidene-7H-purin-6-one
CID 11063703
1,3-dibutyl-7H-purine-2,6-dithione
CID 88786372
1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one
CID 138319547
1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione
CID 14969717
3-butyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 145497499
3-butyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 90345979
1-acetyl-3,7-dihydropurine-2,6-dione
CID 67716532
1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione
CID 173080976
3,7-dihydropurine-2,6-dione;1-(3-methylbutyl)-3,7-dihydropurine-2,6-dione
CID 66769881
6-(dibutylamino)-3,7-dihydropurin-2-one
CID 3631920
1-butyl-7H-purine-6-thione
CID 3481028

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one?
The IUPAC name of 1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one (CID 70978515) is 1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one.
What is the SMILES notation for 1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one?
The canonical SMILES for 1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one is CCCCn1c(=S)[nH]c2nc[nH]c2c1=O.
What is the InChIKey of 1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one?
The InChIKey is RTMRNEWBXQAFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-2-3-4-13-8(14)6-7(11-5-10-6)12-9(13)15/h5H,2-4H2,1H3,(H,10,11)(H,12,15).
What are the key properties of 1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one?
1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one has a molecular weight of 224.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-sulfanylidene-3,7-dihydropurin-6-one is sourced from PubChem (CID 70978515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).