6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one

C12H12N2OS — CID 121206466

IUPAC6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one
SMILESCc1ccc(C)c(-c2cc(=S)[nH]c(=O)[nH]2)c1
InChIInChI=1S/C12H12N2OS/c1-7-3-4-8(2)9(5-7)10-6-11(16)14-12(15)13-10/h3-6H,1-2H3,(H2,13,14,15,16)
InChIKeyBOJZGUGERVZHBN-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.72
Rot. Bonds1

About 6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one

6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one (PubChem CID 121206466) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one
PubChem CID121206466
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one
SMILESCc1ccc(C)c(-c2cc(=S)[nH]c(=O)[nH]2)c1
InChIInChI=1S/C12H12N2OS/c1-7-3-4-8(2)9(5-7)10-6-11(16)14-12(15)13-10/h3-6H,1-2H3,(H2,13,14,15,16)
InChIKeyBOJZGUGERVZHBN-UHFFFAOYSA-N
XLogP2.72
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one?
The IUPAC name of 6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one (CID 121206466) is 6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one.
What is the SMILES notation for 6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one?
The canonical SMILES for 6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one is Cc1ccc(C)c(-c2cc(=S)[nH]c(=O)[nH]2)c1.
What is the InChIKey of 6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one?
The InChIKey is BOJZGUGERVZHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-7-3-4-8(2)9(5-7)10-6-11(16)14-12(15)13-10/h3-6H,1-2H3,(H2,13,14,15,16).
What are the key properties of 6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one?
6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one has a molecular weight of 232.31 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)-4-sulfanylidene-1H-pyrimidin-2-one is sourced from PubChem (CID 121206466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).