6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one

C6H8N4OS — CID 163849090

IUPAC6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC=Nc1c(NC)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H8N4OS/c1-7-3-4(8-2)9-6(12)10-5(3)11/h1H2,2H3,(H3,8,9,10,11,12)
InChIKeyJQXVDUDGUILXPD-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.81
Rot. Bonds2

About 6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one

6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 163849090) has the molecular formula C6H8N4OS and a molecular weight of 184.22 g/mol. Its IUPAC name is 6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID163849090
Molecular FormulaC6H8N4OS
Molecular Weight184.22 g/mol
Exact Mass184.04
IUPAC Name6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC=Nc1c(NC)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H8N4OS/c1-7-3-4(8-2)9-6(12)10-5(3)11/h1H2,2H3,(H3,8,9,10,11,12)
InChIKeyJQXVDUDGUILXPD-UHFFFAOYSA-N
XLogP0.81
TPSA73.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one (CID 163849090) is 6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one is C=Nc1c(NC)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is JQXVDUDGUILXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4OS/c1-7-3-4(8-2)9-6(12)10-5(3)11/h1H2,2H3,(H3,8,9,10,11,12).
What are the key properties of 6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 184.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-5-(methylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 163849090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).