1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one

C12H12N2OS — CID 62404849

IUPAC1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(-n2ccc(=O)[nH]c2=S)c1C
InChIInChI=1S/C12H12N2OS/c1-8-4-3-5-10(9(8)2)14-7-6-11(15)13-12(14)16/h3-7H,1-2H3,(H,13,15,16)
InChIKeyBGSSHHNOFINZNM-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.51
Rot. Bonds1

About 1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one

1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 62404849) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID62404849
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(-n2ccc(=O)[nH]c2=S)c1C
InChIInChI=1S/C12H12N2OS/c1-8-4-3-5-10(9(8)2)14-7-6-11(15)13-12(14)16/h3-7H,1-2H3,(H,13,15,16)
InChIKeyBGSSHHNOFINZNM-UHFFFAOYSA-N
XLogP2.51
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.51
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 1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 62404849) is 1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one is Cc1cccc(-n2ccc(=O)[nH]c2=S)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BGSSHHNOFINZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8-4-3-5-10(9(8)2)14-7-6-11(15)13-12(14)16/h3-7H,1-2H3,(H,13,15,16).
What are the key properties of 1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one?
1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 232.31 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62404849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).