6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione

C13H13FN2OS — CID 106520559

IUPAC6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
SMILESCOc1cccc(-c2[nH]c(C)nc(=S)c2C)c1F
InChIInChI=1S/C13H13FN2OS/c1-7-12(15-8(2)16-13(7)18)9-5-4-6-10(17-3)11(9)14/h4-6H,1-3H3,(H,15,16,18)
InChIKeyHSEQEMTUJJITOQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.57
Rot. Bonds2

About 6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione

6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106520559) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
PubChem CID106520559
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
SMILESCOc1cccc(-c2[nH]c(C)nc(=S)c2C)c1F
InChIInChI=1S/C13H13FN2OS/c1-7-12(15-8(2)16-13(7)18)9-5-4-6-10(17-3)11(9)14/h4-6H,1-3H3,(H,15,16,18)
InChIKeyHSEQEMTUJJITOQ-UHFFFAOYSA-N
XLogP3.57
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(2-fluoro-3-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106520553
6-(2-ethoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106517107
4-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidin-6-one
CID 136769843
6-(2-fluoro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione
CID 106520545
2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516812
5-(2-fluoro-3-methoxyphenyl)-1H-pyrimidine-6-thione
CID 106520508
2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106521194
3-chloro-5-(2-fluoro-3-methoxyphenyl)-1H-pyridazine-6-thione
CID 106520541
6-(5-fluoro-2-methoxyphenyl)-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106518318
4-chloro-6-(2-fluoro-3-methoxyphenyl)-2,5-dimethylpyrimidine
CID 82811061
2,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-thione
CID 106517635
6-(2,3-difluorophenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106518243

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione (CID 106520559) is 6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione is COc1cccc(-c2[nH]c(C)nc(=S)c2C)c1F.
What is the InChIKey of 6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is HSEQEMTUJJITOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-7-12(15-8(2)16-13(7)18)9-5-4-6-10(17-3)11(9)14/h4-6H,1-3H3,(H,15,16,18).
What are the key properties of 6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione?
6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 264.32 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106520559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).