3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione

C15H13N3S — CID 2134320

IUPAC3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione
SMILESS=C1NC(c2ccccc2)=NCN1c1ccccc1
InChIInChI=1S/C15H13N3S/c19-15-17-14(12-7-3-1-4-8-12)16-11-18(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,17,19)
InChIKeyNJKUOPLCEKTTNI-UHFFFAOYSA-N
MW267.36 g/mol
LogP2.79
Rot. Bonds2

About 3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione

3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione (PubChem CID 2134320) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione.

Molecular Properties

Compound Name3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione
PubChem CID2134320
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione
SMILESS=C1NC(c2ccccc2)=NCN1c1ccccc1
InChIInChI=1S/C15H13N3S/c19-15-17-14(12-7-3-1-4-8-12)16-11-18(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,17,19)
InChIKeyNJKUOPLCEKTTNI-UHFFFAOYSA-N
XLogP2.79
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione?
The IUPAC name of 3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione (CID 2134320) is 3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione.
What is the SMILES notation for 3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione?
The canonical SMILES for 3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione is S=C1NC(c2ccccc2)=NCN1c1ccccc1.
What is the InChIKey of 3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione?
The InChIKey is NJKUOPLCEKTTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c19-15-17-14(12-7-3-1-4-8-12)16-11-18(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,17,19).
What are the key properties of 3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione?
3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione has a molecular weight of 267.36 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diphenyl-1,4-dihydro-1,3,5-triazine-2-thione is sourced from PubChem (CID 2134320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).