2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane

C11H18N6O3S2 — CID 139062014

IUPAC2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane
SMILESCS(C)=O.Cc1cc(=O)[nH]c(=S)[nH]1.Nc1cc(=O)[nH]c(N)n1
InChIInChI=1S/C5H6N2OS.C4H6N4O.C2H6OS/c1-3-2-4(8)7-5(9)6-3;5-2-1-3(9)8-4(6)7-2;1-4(2)3/h2H,1H3,(H2,6,7,8,9);1H,(H5,5,6,7,8,9);1-2H3
InChIKeyQAWPZFPKJQYHSY-UHFFFAOYSA-N
MW346.44 g/mol
LogP-0.33
Rot. Bonds

About 2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane

2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane (PubChem CID 139062014) has the molecular formula C11H18N6O3S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane.

Molecular Properties

Compound Name2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane
PubChem CID139062014
Molecular FormulaC11H18N6O3S2
Molecular Weight346.44 g/mol
Exact Mass346.09
IUPAC Name2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane
SMILESCS(C)=O.Cc1cc(=O)[nH]c(=S)[nH]1.Nc1cc(=O)[nH]c(N)n1
InChIInChI=1S/C5H6N2OS.C4H6N4O.C2H6OS/c1-3-2-4(8)7-5(9)6-3;5-2-1-3(9)8-4(6)7-2;1-4(2)3/h2H,1H3,(H2,6,7,8,9);1H,(H5,5,6,7,8,9);1-2H3
InChIKeyQAWPZFPKJQYHSY-UHFFFAOYSA-N
XLogP-0.33
TPSA163.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methyl-1H-pyrimidin-6-one;6-amino-2-sulfanylidene-1H-pyrimidin-4-one
CID 136472656
N-(4-Methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thiourea
CID 135637172

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane?
The IUPAC name of 2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane (CID 139062014) is 2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane.
What is the SMILES notation for 2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane?
The canonical SMILES for 2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane is CS(C)=O.Cc1cc(=O)[nH]c(=S)[nH]1.Nc1cc(=O)[nH]c(N)n1.
What is the InChIKey of 2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane?
The InChIKey is QAWPZFPKJQYHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS.C4H6N4O.C2H6OS/c1-3-2-4(8)7-5(9)6-3;5-2-1-3(9)8-4(6)7-2;1-4(2)3/h2H,1H3,(H2,6,7,8,9);1H,(H5,5,6,7,8,9);1-2H3.
What are the key properties of 2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane?
2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane has a molecular weight of 346.44 g/mol, XLogP of -0.33, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;methylsulfinylmethane is sourced from PubChem (CID 139062014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).