2-methyl-4-sulfanyl-1H-pyrimidin-6-one

C5H6N2OS — CID 45080344

IUPAC2-methyl-4-sulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(S)cc(=O)[nH]1
InChIInChI=1S/C5H6N2OS/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)
InChIKeyABMKVKJDHICSSN-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.37
Rot. Bonds

About 2-methyl-4-sulfanyl-1H-pyrimidin-6-one

2-methyl-4-sulfanyl-1H-pyrimidin-6-one (PubChem CID 45080344) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is 2-methyl-4-sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-sulfanyl-1H-pyrimidin-6-one
PubChem CID45080344
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC Name2-methyl-4-sulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(S)cc(=O)[nH]1
InChIInChI=1S/C5H6N2OS/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)
InChIKeyABMKVKJDHICSSN-UHFFFAOYSA-N
XLogP0.37
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-sulfanyl-1H-pyrimidin-6-one (CID 45080344) is 2-methyl-4-sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-sulfanyl-1H-pyrimidin-6-one is Cc1nc(S)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ABMKVKJDHICSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9).
What are the key properties of 2-methyl-4-sulfanyl-1H-pyrimidin-6-one?
2-methyl-4-sulfanyl-1H-pyrimidin-6-one has a molecular weight of 142.18 g/mol, XLogP of 0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 45080344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).