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

C15H20N2O2S — CID 4099828

IUPAC3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCOc1ccc(N2C(=S)NC(C)(C)C=C2C)c(OC)c1
InChIInChI=1S/C15H20N2O2S/c1-10-9-15(2,3)16-14(20)17(10)12-7-6-11(18-4)8-13(12)19-5/h6-9H,1-5H3,(H,16,20)
InChIKeyOBRLONRUHWIERQ-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.08
Rot. Bonds3

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

3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione (PubChem CID 4099828) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
PubChem CID4099828
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCOc1ccc(N2C(=S)NC(C)(C)C=C2C)c(OC)c1
InChIInChI=1S/C15H20N2O2S/c1-10-9-15(2,3)16-14(20)17(10)12-7-6-11(18-4)8-13(12)19-5/h6-9H,1-5H3,(H,16,20)
InChIKeyOBRLONRUHWIERQ-UHFFFAOYSA-N
XLogP3.08
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione (CID 4099828) is 3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione is COc1ccc(N2C(=S)NC(C)(C)C=C2C)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The InChIKey is OBRLONRUHWIERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-10-9-15(2,3)16-14(20)17(10)12-7-6-11(18-4)8-13(12)19-5/h6-9H,1-5H3,(H,16,20).
What are the key properties of 3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione has a molecular weight of 292.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 4099828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).