1-(2-methylpropyl)-2-sulfanylidenepurin-6-one

C9H10N4OS — CID 71462358

IUPAC1-(2-methylpropyl)-2-sulfanylidenepurin-6-one
SMILESCC(C)CN1C(=O)C2=NC=NC2=NC1=S
InChIInChI=1S/C9H10N4OS/c1-5(2)3-13-8(14)6-7(11-4-10-6)12-9(13)15/h4-5H,3H2,1-2H3
InChIKeyOPNWLAHHKIDKHQ-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.65
Rot. Bonds2

About 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one

1-(2-methylpropyl)-2-sulfanylidenepurin-6-one (PubChem CID 71462358) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-sulfanylidenepurin-6-one
PubChem CID71462358
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name1-(2-methylpropyl)-2-sulfanylidenepurin-6-one
SMILESCC(C)CN1C(=O)C2=NC=NC2=NC1=S
InChIInChI=1S/C9H10N4OS/c1-5(2)3-13-8(14)6-7(11-4-10-6)12-9(13)15/h4-5H,3H2,1-2H3
InChIKeyOPNWLAHHKIDKHQ-UHFFFAOYSA-N
XLogP0.65
TPSA57.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-1-(2-methylpropyl)-3H-indol-2-one
CID 91178999
1-methyl-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 13347901
1-(2,2-difluoroethyl)-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 86794486
1,3-dipropylpurin-3-ium-2,6-dione
CID 45039100
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
N-[(2S)-5-methylhexan-2-yl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 8889120
(5E)-5-[[(1R)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145794
(5E)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145791
(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145789
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2181127
2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 2574523
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547000

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one?
The IUPAC name of 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one (CID 71462358) is 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one.
What is the SMILES notation for 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one?
The canonical SMILES for 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one is CC(C)CN1C(=O)C2=NC=NC2=NC1=S.
What is the InChIKey of 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one?
The InChIKey is OPNWLAHHKIDKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-5(2)3-13-8(14)6-7(11-4-10-6)12-9(13)15/h4-5H,3H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one?
1-(2-methylpropyl)-2-sulfanylidenepurin-6-one has a molecular weight of 222.27 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-sulfanylidenepurin-6-one is sourced from PubChem (CID 71462358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).