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

C9H12N4OS — CID 70978513

IUPAC8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one
SMILESCCCCc1nc2[nH]c(=S)[nH]c(=O)c2[nH]1
InChIInChI=1S/C9H12N4OS/c1-2-3-4-5-10-6-7(11-5)12-9(15)13-8(6)14/h2-4H2,1H3,(H3,10,11,12,13,14,15)
InChIKeyQVVOGUGWQZVCSE-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.65
Rot. Bonds3

About 8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one

8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one (PubChem CID 70978513) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one.

Molecular Properties

Compound Name8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one
PubChem CID70978513
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one
SMILESCCCCc1nc2[nH]c(=S)[nH]c(=O)c2[nH]1
InChIInChI=1S/C9H12N4OS/c1-2-3-4-5-10-6-7(11-5)12-9(15)13-8(6)14/h2-4H2,1H3,(H3,10,11,12,13,14,15)
InChIKeyQVVOGUGWQZVCSE-UHFFFAOYSA-N
XLogP1.65
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Gsk-256073
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8-Isopropyltheophylline
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3,9-Dihydro-1,3,8-trimethyl-1H-purine-2,6-dione
CID 95030
Theophylline, 8-hexyl-
CID 79481
8-Cyclopropyltheophylline
CID 97135
8-Cyclobutyltheophylline
CID 97136
8-((dimethylamino)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 853496
8-Cyclopentyl-1,3-dipropyl-2-thioxo-1,2,3,7-tetrahydro-purin-6-one
CID 10471265
8,8'-(1,4-Butanediyl)bis(1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one)
CID 201649
8-Ethyl-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 79838

Frequently Asked Questions

What is the IUPAC name of 8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one?
The IUPAC name of 8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one (CID 70978513) is 8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one.
What is the SMILES notation for 8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one?
The canonical SMILES for 8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one is CCCCc1nc2[nH]c(=S)[nH]c(=O)c2[nH]1.
What is the InChIKey of 8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one?
The InChIKey is QVVOGUGWQZVCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-2-3-4-5-10-6-7(11-5)12-9(15)13-8(6)14/h2-4H2,1H3,(H3,10,11,12,13,14,15).
What are the key properties of 8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one?
8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one has a molecular weight of 224.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-2-sulfanylidene-3,7-dihydropurin-6-one is sourced from PubChem (CID 70978513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).