4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione

C16H14N2S — CID 2725891

IUPAC4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESS=C1NC(c2ccccc2)=CC(c2ccccc2)N1
InChIInChI=1S/C16H14N2S/c19-16-17-14(12-7-3-1-4-8-12)11-15(18-16)13-9-5-2-6-10-13/h1-11,14H,(H2,17,18,19)
InChIKeyHFRXOUDZIXBXEH-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.25
Rot. Bonds2

About 4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione

4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 2725891) has the molecular formula C16H14N2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID2725891
Molecular FormulaC16H14N2S
Molecular Weight266.37 g/mol
Exact Mass266.09
IUPAC Name4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESS=C1NC(c2ccccc2)=CC(c2ccccc2)N1
InChIInChI=1S/C16H14N2S/c19-16-17-14(12-7-3-1-4-8-12)11-15(18-16)13-9-5-2-6-10-13/h1-11,14H,(H2,17,18,19)
InChIKeyHFRXOUDZIXBXEH-UHFFFAOYSA-N
XLogP3.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione (CID 2725891) is 4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione is S=C1NC(c2ccccc2)=CC(c2ccccc2)N1.
What is the InChIKey of 4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is HFRXOUDZIXBXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S/c19-16-17-14(12-7-3-1-4-8-12)11-15(18-16)13-9-5-2-6-10-13/h1-11,14H,(H2,17,18,19).
What are the key properties of 4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione?
4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 266.37 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 2725891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).