6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one

C10H9N3OS — CID 12582389

IUPAC6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one
SMILESCc1ccc(-c2nc(=S)[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C10H9N3OS/c1-6-2-4-7(5-3-6)8-11-9(14)13-10(15)12-8/h2-5H,1H3,(H2,11,12,13,14,15)
InChIKeyPJXGJLBNKDITLR-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.80
Rot. Bonds1

About 6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one

6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one (PubChem CID 12582389) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is 6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one
PubChem CID12582389
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC Name6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one
SMILESCc1ccc(-c2nc(=S)[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C10H9N3OS/c1-6-2-4-7(5-3-6)8-11-9(14)13-10(15)12-8/h2-5H,1H3,(H2,11,12,13,14,15)
InChIKeyPJXGJLBNKDITLR-UHFFFAOYSA-N
XLogP1.80
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Triazin-2(1H)-one, 4,6-diphenyl-
CID 135427225
4-Amino-6-phenyl-s-triazine-2-ol
CID 135408760
4-(4-Chlorophenyl)-6-thioxo-1,2,5,6-tetrahydro-1,3,5-triazin-2-one
CID 2818532
4-Methylsulfanyl-6-phenyl-1,3,5-triazin-2-ol
CID 15961
AC1Mdxvq
CID 2818525
3-(4-Methylphenyl)-5-oxo-4,5-dihydro-1,2,4-thiadiazole
CID 135697429
4,6-Bis(4-methylphenyl)-1,3,5-triazin-2(1H)-one
CID 135402212
2-(4-methylphenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
CID 72376183
6-Phenyl-1,3,5-triazine-2,4(1H,3H)-dione
CID 24036
6-(2-chlorophenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one
CID 2818526
6-phenyl-1H-1,3,5-triazine-2,4-dithione
CID 3032882
4-methylsulfanyl-6-phenyl-1H-1,3,5-triazine-2-thione
CID 12571207

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one (CID 12582389) is 6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one is Cc1ccc(-c2nc(=S)[nH]c(=O)[nH]2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one?
The InChIKey is PJXGJLBNKDITLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS/c1-6-2-4-7(5-3-6)8-11-9(14)13-10(15)12-8/h2-5H,1H3,(H2,11,12,13,14,15).
What are the key properties of 6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one?
6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one has a molecular weight of 219.27 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 12582389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).