6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione

C11H8F2N2S — CID 107516763

IUPAC6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione
SMILESCc1ccc(-c2cc(=S)nc[nH]2)c(F)c1F
InChIInChI=1S/C11H8F2N2S/c1-6-2-3-7(11(13)10(6)12)8-4-9(16)15-5-14-8/h2-5H,1H3,(H,14,15,16)
InChIKeyRYHHNTNGKPQWFC-UHFFFAOYSA-N
MW238.26 g/mol
LogP3.39
Rot. Bonds1

About 6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione

6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione (PubChem CID 107516763) has the molecular formula C11H8F2N2S and a molecular weight of 238.26 g/mol. Its IUPAC name is 6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione
PubChem CID107516763
Molecular FormulaC11H8F2N2S
Molecular Weight238.26 g/mol
Exact Mass238.04
IUPAC Name6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione
SMILESCc1ccc(-c2cc(=S)nc[nH]2)c(F)c1F
InChIInChI=1S/C11H8F2N2S/c1-6-2-3-7(11(13)10(6)12)8-4-9(16)15-5-14-8/h2-5H,1H3,(H,14,15,16)
InChIKeyRYHHNTNGKPQWFC-UHFFFAOYSA-N
XLogP3.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-fluoro-3-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106520556
6-(2-chloro-5-fluorophenyl)-1H-pyrimidine-4-thione
CID 106523057
6-(2,3-difluoro-4-methylphenyl)-1H-pyrazine-2-thione
CID 107516793
6-(4-tert-butylphenyl)-1H-pyrimidine-4-thione
CID 106516644
6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
CID 106521585
6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 107292703
4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione
CID 107516819
6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione
CID 106519844
6-(4-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106520005
6-(3-ethylphenyl)-1H-pyrimidine-4-thione
CID 106519409
4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 107516800
6-amino-1H-pyrimidine-4-thione
CID 3813846

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione (CID 107516763) is 6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione is Cc1ccc(-c2cc(=S)nc[nH]2)c(F)c1F.
What is the InChIKey of 6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione?
The InChIKey is RYHHNTNGKPQWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2S/c1-6-2-3-7(11(13)10(6)12)8-4-9(16)15-5-14-8/h2-5H,1H3,(H,14,15,16).
What are the key properties of 6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione?
6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione has a molecular weight of 238.26 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 107516763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).