5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one

C6H9N3OS — CID 87152998

IUPAC5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one
SMILESCNCc1c[nH]c(=O)[nH]c1=S
InChIInChI=1S/C6H9N3OS/c1-7-2-4-3-8-6(10)9-5(4)11/h3,7H,2H2,1H3,(H2,8,9,10,11)
InChIKeyMRKCXUFFFHRPRJ-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.15
Rot. Bonds2

About 5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one

5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one (PubChem CID 87152998) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one
PubChem CID87152998
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one
SMILESCNCc1c[nH]c(=O)[nH]c1=S
InChIInChI=1S/C6H9N3OS/c1-7-2-4-3-8-6(10)9-5(4)11/h3,7H,2H2,1H3,(H2,8,9,10,11)
InChIKeyMRKCXUFFFHRPRJ-UHFFFAOYSA-N
XLogP0.15
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one?
The IUPAC name of 5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one (CID 87152998) is 5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one?
The canonical SMILES for 5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one is CNCc1c[nH]c(=O)[nH]c1=S.
What is the InChIKey of 5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one?
The InChIKey is MRKCXUFFFHRPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-7-2-4-3-8-6(10)9-5(4)11/h3,7H,2H2,1H3,(H2,8,9,10,11).
What are the key properties of 5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one?
5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one has a molecular weight of 171.22 g/mol, XLogP of 0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylaminomethyl)-4-sulfanylidene-1H-pyrimidin-2-one is sourced from PubChem (CID 87152998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).