3-propyl-2-sulfanylidene-7H-purin-6-one

C8H10N4OS — CID 11063703

IUPAC3-propyl-2-sulfanylidene-7H-purin-6-one
SMILESCCCn1c(=S)[nH]c(=O)c2[nH]cnc21
InChIInChI=1S/C8H10N4OS/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
InChIKeyVKDUMIUFSCZHIE-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.19
Rot. Bonds2

About 3-propyl-2-sulfanylidene-7H-purin-6-one

3-propyl-2-sulfanylidene-7H-purin-6-one (PubChem CID 11063703) has the molecular formula C8H10N4OS and a molecular weight of 210.26 g/mol. Its IUPAC name is 3-propyl-2-sulfanylidene-7H-purin-6-one.

Molecular Properties

Compound Name3-propyl-2-sulfanylidene-7H-purin-6-one
PubChem CID11063703
Molecular FormulaC8H10N4OS
Molecular Weight210.26 g/mol
Exact Mass210.06
IUPAC Name3-propyl-2-sulfanylidene-7H-purin-6-one
SMILESCCCn1c(=S)[nH]c(=O)c2[nH]cnc21
InChIInChI=1S/C8H10N4OS/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
InChIKeyVKDUMIUFSCZHIE-UHFFFAOYSA-N
XLogP1.19
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-2-sulfanylidene-7H-purin-6-one?
The IUPAC name of 3-propyl-2-sulfanylidene-7H-purin-6-one (CID 11063703) is 3-propyl-2-sulfanylidene-7H-purin-6-one.
What is the SMILES notation for 3-propyl-2-sulfanylidene-7H-purin-6-one?
The canonical SMILES for 3-propyl-2-sulfanylidene-7H-purin-6-one is CCCn1c(=S)[nH]c(=O)c2[nH]cnc21.
What is the InChIKey of 3-propyl-2-sulfanylidene-7H-purin-6-one?
The InChIKey is VKDUMIUFSCZHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4OS/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14).
What are the key properties of 3-propyl-2-sulfanylidene-7H-purin-6-one?
3-propyl-2-sulfanylidene-7H-purin-6-one has a molecular weight of 210.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2-sulfanylidene-7H-purin-6-one is sourced from PubChem (CID 11063703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).