3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione

C13H16N2OS — CID 25220147

IUPAC3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione
SMILESCOc1ccccc1N1C=CC(C)(C)NC1=S
InChIInChI=1S/C13H16N2OS/c1-13(2)8-9-15(12(17)14-13)10-6-4-5-7-11(10)16-3/h4-9H,1-3H3,(H,14,17)
InChIKeyPXNMNFBONJYQDJ-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.68
Rot. Bonds2

About 3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione

3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione (PubChem CID 25220147) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione
PubChem CID25220147
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione
SMILESCOc1ccccc1N1C=CC(C)(C)NC1=S
InChIInChI=1S/C13H16N2OS/c1-13(2)8-9-15(12(17)14-13)10-6-4-5-7-11(10)16-3/h4-9H,1-3H3,(H,14,17)
InChIKeyPXNMNFBONJYQDJ-UHFFFAOYSA-N
XLogP2.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.68
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-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione (CID 25220147) is 3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione is COc1ccccc1N1C=CC(C)(C)NC1=S.
What is the InChIKey of 3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione?
The InChIKey is PXNMNFBONJYQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-13(2)8-9-15(12(17)14-13)10-6-4-5-7-11(10)16-3/h4-9H,1-3H3,(H,14,17).
What are the key properties of 3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione?
3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione has a molecular weight of 248.35 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-6,6-dimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 25220147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).