6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C12H12N2OS — CID 3001590

IUPAC6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cccc(Cc2cc(=O)[nH]c(=S)[nH]2)c1
InChIInChI=1S/C12H12N2OS/c1-8-3-2-4-9(5-8)6-10-7-11(15)14-12(16)13-10/h2-5,7H,6H2,1H3,(H2,13,14,15,16)
InChIKeyKHWQJTTWERTQIS-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.33
Rot. Bonds2

About 6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3001590) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3001590
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cccc(Cc2cc(=O)[nH]c(=S)[nH]2)c1
InChIInChI=1S/C12H12N2OS/c1-8-3-2-4-9(5-8)6-10-7-11(15)14-12(16)13-10/h2-5,7H,6H2,1H3,(H2,13,14,15,16)
InChIKeyKHWQJTTWERTQIS-UHFFFAOYSA-N
XLogP2.33
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.33
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-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 3001590) is 6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1cccc(Cc2cc(=O)[nH]c(=S)[nH]2)c1.
What is the InChIKey of 6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is KHWQJTTWERTQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8-3-2-4-9(5-8)6-10-7-11(15)14-12(16)13-10/h2-5,7H,6H2,1H3,(H2,13,14,15,16).
What are the key properties of 6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 232.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3001590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).