6-phenyl-1H-1,3,5-triazine-2,4-dithione

C9H7N3S2 — CID 3032882

IUPAC6-phenyl-1H-1,3,5-triazine-2,4-dithione
SMILESS=c1nc(-c2ccccc2)[nH]c(=S)[nH]1
InChIInChI=1S/C9H7N3S2/c13-8-10-7(11-9(14)12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12,13,14)
InChIKeyLQNFQBOPCGRBJB-UHFFFAOYSA-N
MW221.31 g/mol
LogP2.86
Rot. Bonds1

About 6-phenyl-1H-1,3,5-triazine-2,4-dithione

6-phenyl-1H-1,3,5-triazine-2,4-dithione (PubChem CID 3032882) has the molecular formula C9H7N3S2 and a molecular weight of 221.31 g/mol. Its IUPAC name is 6-phenyl-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-phenyl-1H-1,3,5-triazine-2,4-dithione
PubChem CID3032882
Molecular FormulaC9H7N3S2
Molecular Weight221.31 g/mol
Exact Mass221.01
IUPAC Name6-phenyl-1H-1,3,5-triazine-2,4-dithione
SMILESS=c1nc(-c2ccccc2)[nH]c(=S)[nH]1
InChIInChI=1S/C9H7N3S2/c13-8-10-7(11-9(14)12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12,13,14)
InChIKeyLQNFQBOPCGRBJB-UHFFFAOYSA-N
XLogP2.86
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 52.86
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-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-phenyl-1H-1,3,5-triazine-2,4-dithione (CID 3032882) is 6-phenyl-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-phenyl-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-phenyl-1H-1,3,5-triazine-2,4-dithione is S=c1nc(-c2ccccc2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-phenyl-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is LQNFQBOPCGRBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S2/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-1H-1,3,5-triazine-2,4-dithione?
6-phenyl-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 221.31 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 3032882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).