3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione

C15H20N2S — CID 4047191

IUPAC3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(C)c(C)c1
InChIInChI=1S/C15H20N2S/c1-10-6-7-13(8-11(10)2)17-12(3)9-15(4,5)16-14(17)18/h6-9H,1-5H3,(H,16,18)
InChIKeyIIZQEBGAUNPCLC-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.68
Rot. Bonds1

About 3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione

3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione (PubChem CID 4047191) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
PubChem CID4047191
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(C)c(C)c1
InChIInChI=1S/C15H20N2S/c1-10-6-7-13(8-11(10)2)17-12(3)9-15(4,5)16-14(17)18/h6-9H,1-5H3,(H,16,18)
InChIKeyIIZQEBGAUNPCLC-UHFFFAOYSA-N
XLogP3.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.68
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 3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione (CID 4047191) is 3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1c1ccc(C)c(C)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The InChIKey is IIZQEBGAUNPCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-10-6-7-13(8-11(10)2)17-12(3)9-15(4,5)16-14(17)18/h6-9H,1-5H3,(H,16,18).
What are the key properties of 3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione has a molecular weight of 260.41 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 4047191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).