5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one

C8H14N4OS — CID 86601050

IUPAC5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)Cn1c(N)c(N)c(=O)[nH]c1=S
InChIInChI=1S/C8H14N4OS/c1-4(2)3-12-6(10)5(9)7(13)11-8(12)14/h4H,3,9-10H2,1-2H3,(H,11,13,14)
InChIKeyYUMMJRDPNNJVEX-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.73
Rot. Bonds2

About 5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one

5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 86601050) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID86601050
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)Cn1c(N)c(N)c(=O)[nH]c1=S
InChIInChI=1S/C8H14N4OS/c1-4(2)3-12-6(10)5(9)7(13)11-8(12)14/h4H,3,9-10H2,1-2H3,(H,11,13,14)
InChIKeyYUMMJRDPNNJVEX-UHFFFAOYSA-N
XLogP0.73
TPSA89.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one (CID 86601050) is 5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one is CC(C)Cn1c(N)c(N)c(=O)[nH]c1=S.
What is the InChIKey of 5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YUMMJRDPNNJVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-4(2)3-12-6(10)5(9)7(13)11-8(12)14/h4H,3,9-10H2,1-2H3,(H,11,13,14).
What are the key properties of 5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one?
5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 214.29 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 86601050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).