4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione

C13H16N2S — CID 768560

IUPAC4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccccc1
InChIInChI=1S/C13H16N2S/c1-10-9-13(2,3)14-12(16)15(10)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,14,16)
InChIKeyXVHGXRIOJOSLFN-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.06
Rot. Bonds1

About 4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione

4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione (PubChem CID 768560) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione
PubChem CID768560
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccccc1
InChIInChI=1S/C13H16N2S/c1-10-9-13(2,3)14-12(16)15(10)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,14,16)
InChIKeyXVHGXRIOJOSLFN-UHFFFAOYSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
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 4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione?
The IUPAC name of 4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione (CID 768560) is 4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione?
The canonical SMILES for 4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1c1ccccc1.
What is the InChIKey of 4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione?
The InChIKey is XVHGXRIOJOSLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-10-9-13(2,3)14-12(16)15(10)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,14,16).
What are the key properties of 4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione?
4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione has a molecular weight of 232.35 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-3-phenyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 768560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).