6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one

C9H7N3OS — CID 2818525

IUPAC6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one
SMILESO=c1[nH]c(-c2ccccc2)nc(=S)[nH]1
InChIInChI=1S/C9H7N3OS/c13-8-10-7(11-9(14)12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12,13,14)
InChIKeySOOHREIWXFQLAH-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.49
Rot. Bonds1

About 6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one

6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one (PubChem CID 2818525) has the molecular formula C9H7N3OS and a molecular weight of 205.24 g/mol. Its IUPAC name is 6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one
PubChem CID2818525
Molecular FormulaC9H7N3OS
Molecular Weight205.24 g/mol
Exact Mass205.03
IUPAC Name6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one
SMILESO=c1[nH]c(-c2ccccc2)nc(=S)[nH]1
InChIInChI=1S/C9H7N3OS/c13-8-10-7(11-9(14)12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12,13,14)
InChIKeySOOHREIWXFQLAH-UHFFFAOYSA-N
XLogP1.49
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
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 6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one (CID 2818525) is 6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one is O=c1[nH]c(-c2ccccc2)nc(=S)[nH]1.
What is the InChIKey of 6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one?
The InChIKey is SOOHREIWXFQLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3OS/c13-8-10-7(11-9(14)12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12,13,14).
What are the key properties of 6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one?
6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one has a molecular weight of 205.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4-sulfanylidene-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 2818525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).