1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione

C16H13N3S2 — CID 4845472

IUPAC1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione
SMILESCc1ccc(-n2c(-c3ccccc3)nc(=S)[nH]c2=S)cc1
InChIInChI=1S/C16H13N3S2/c1-11-7-9-13(10-8-11)19-14(12-5-3-2-4-6-12)17-15(20)18-16(19)21/h2-10H,1H3,(H,18,20,21)
InChIKeyFHYJRAZJUAOQFX-UHFFFAOYSA-N
MW311.44 g/mol
LogP4.63
Rot. Bonds2

About 1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione

1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione (PubChem CID 4845472) has the molecular formula C16H13N3S2 and a molecular weight of 311.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione
PubChem CID4845472
Molecular FormulaC16H13N3S2
Molecular Weight311.44 g/mol
Exact Mass311.06
IUPAC Name1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione
SMILESCc1ccc(-n2c(-c3ccccc3)nc(=S)[nH]c2=S)cc1
InChIInChI=1S/C16H13N3S2/c1-11-7-9-13(10-8-11)19-14(12-5-3-2-4-6-12)17-15(20)18-16(19)21/h2-10H,1H3,(H,18,20,21)
InChIKeyFHYJRAZJUAOQFX-UHFFFAOYSA-N
XLogP4.63
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione?
The IUPAC name of 1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione (CID 4845472) is 1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione is Cc1ccc(-n2c(-c3ccccc3)nc(=S)[nH]c2=S)cc1.
What is the InChIKey of 1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione?
The InChIKey is FHYJRAZJUAOQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S2/c1-11-7-9-13(10-8-11)19-14(12-5-3-2-4-6-12)17-15(20)18-16(19)21/h2-10H,1H3,(H,18,20,21).
What are the key properties of 1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione?
1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione has a molecular weight of 311.44 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-6-phenyl-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 4845472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).