2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C13H13FN2OS — CID 106477596

IUPAC2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(-c2cc(C)cc(F)c2)[nH]1
InChIInChI=1S/C13H13FN2OS/c1-8-3-9(5-10(14)4-8)13-15-11(7-17-2)6-12(18)16-13/h3-6H,7H2,1-2H3,(H,15,16,18)
InChIKeyMQEJLJMBWDFTIC-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.40
Rot. Bonds3

About 2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477596) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477596
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(-c2cc(C)cc(F)c2)[nH]1
InChIInChI=1S/C13H13FN2OS/c1-8-3-9(5-10(14)4-8)13-15-11(7-17-2)6-12(18)16-13/h3-6H,7H2,1-2H3,(H,15,16,18)
InChIKeyMQEJLJMBWDFTIC-UHFFFAOYSA-N
XLogP3.40
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.40
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

2-(3-fluoro-5-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475058
2-(3-fluoro-5-methylphenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481282
6-(methoxymethyl)-2-(1-methylpyrazol-3-yl)-1H-pyrimidine-4-thione
CID 106477617
6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione
CID 106477664
6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 94076931
6-ethyl-2-(3-fluoro-4-methylphenyl)-1H-pyrimidine-4-thione
CID 106476226
2-(1-benzofuran-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477762
2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076925
methyl 6-(methoxymethyl)-4-sulfanylidene-1H-pyrimidine-2-carboxylate
CID 106477619
6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106477616
2-(4-fluoro-3-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475223
2-cyclopentyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477585

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477596) is 2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(-c2cc(C)cc(F)c2)[nH]1.
What is the InChIKey of 2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is MQEJLJMBWDFTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-8-3-9(5-10(14)4-8)13-15-11(7-17-2)6-12(18)16-13/h3-6H,7H2,1-2H3,(H,15,16,18).
What are the key properties of 2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 264.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylphenyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).