4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione

C28H23N3S — CID 3004087

IUPAC4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione
SMILESS=C1NC(c2ccccc2)=NC(Cc2ccccc2)(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C28H23N3S/c32-27-29-26(23-15-7-2-8-16-23)30-28(24-17-9-3-10-18-24,21-22-13-5-1-6-14-22)31(27)25-19-11-4-12-20-25/h1-20H,21H2,(H,29,30,32)
InChIKeyPTQPGUKBBSDHDW-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.92
Rot. Bonds5

About 4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione

4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione (PubChem CID 3004087) has the molecular formula C28H23N3S and a molecular weight of 433.58 g/mol. Its IUPAC name is 4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione.

Molecular Properties

Compound Name4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione
PubChem CID3004087
Molecular FormulaC28H23N3S
Molecular Weight433.58 g/mol
Exact Mass433.16
IUPAC Name4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione
SMILESS=C1NC(c2ccccc2)=NC(Cc2ccccc2)(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C28H23N3S/c32-27-29-26(23-15-7-2-8-16-23)30-28(24-17-9-3-10-18-24,21-22-13-5-1-6-14-22)31(27)25-19-11-4-12-20-25/h1-20H,21H2,(H,29,30,32)
InChIKeyPTQPGUKBBSDHDW-UHFFFAOYSA-N
XLogP5.92
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3,6-Diphenyl-3,4-dihydro-1H-[1,3,5]triazine-2-thione
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4-Anilinoquinazoline-2(1H)-thione
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CID 3076110
4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione
CID 2755103
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CID 5951624
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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione?
The IUPAC name of 4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione (CID 3004087) is 4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione.
What is the SMILES notation for 4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione?
The canonical SMILES for 4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione is S=C1NC(c2ccccc2)=NC(Cc2ccccc2)(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione?
The InChIKey is PTQPGUKBBSDHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3S/c32-27-29-26(23-15-7-2-8-16-23)30-28(24-17-9-3-10-18-24,21-22-13-5-1-6-14-22)31(27)25-19-11-4-12-20-25/h1-20H,21H2,(H,29,30,32).
What are the key properties of 4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione?
4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione has a molecular weight of 433.58 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3,4,6-triphenyl-1H-1,3,5-triazine-2-thione is sourced from PubChem (CID 3004087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).