3-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C5H6N2OS — CID 3036304

IUPAC3-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCn1c(=O)cc[nH]c1=S
InChIInChI=1S/C5H6N2OS/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)
InChIKeyKMJMDWDBNHZINA-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.44
Rot. Bonds

About 3-methyl-2-sulfanylidene-1H-pyrimidin-4-one

3-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3036304) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is 3-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3036304
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC Name3-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCn1c(=O)cc[nH]c1=S
InChIInChI=1S/C5H6N2OS/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)
InChIKeyKMJMDWDBNHZINA-UHFFFAOYSA-N
XLogP0.44
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.44
H-Bond Donors ≤ 51
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 3-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 3036304) is 3-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cn1c(=O)cc[nH]c1=S.
What is the InChIKey of 3-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is KMJMDWDBNHZINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9).
What are the key properties of 3-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
3-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 142.18 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3036304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).