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

C11H8ClFN2S — CID 116900654

IUPAC6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione
SMILESCc1cc(Cl)c(-c2ccnc(=S)[nH]2)cc1F
InChIInChI=1S/C11H8ClFN2S/c1-6-4-8(12)7(5-9(6)13)10-2-3-14-11(16)15-10/h2-5H,1H3,(H,14,15,16)
InChIKeyDLFYNPPRWHSSBC-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.91
Rot. Bonds1

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

6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione (PubChem CID 116900654) has the molecular formula C11H8ClFN2S and a molecular weight of 254.72 g/mol. Its IUPAC name is 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione
PubChem CID116900654
Molecular FormulaC11H8ClFN2S
Molecular Weight254.72 g/mol
Exact Mass254.01
IUPAC Name6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione
SMILESCc1cc(Cl)c(-c2ccnc(=S)[nH]2)cc1F
InChIInChI=1S/C11H8ClFN2S/c1-6-4-8(12)7(5-9(6)13)10-2-3-14-11(16)15-10/h2-5H,1H3,(H,14,15,16)
InChIKeyDLFYNPPRWHSSBC-UHFFFAOYSA-N
XLogP3.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.91
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-(2,4-dichlorophenyl)-1H-pyrimidine-2-thione
CID 4773626
6-(2-fluoro-5-methylphenyl)-1H-pyrimidine-2-thione
CID 106514186
5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carbonitrile
CID 116879963
6-(2-methylphenyl)-1H-pyrimidine-2-thione
CID 106514471
6-(2-fluoro-4-methoxyphenyl)-1H-pyrimidine-2-thione
CID 106520926
[5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazol-2-yl]methanethiol
CID 116879266
5-(2-chloro-5-fluoro-4-methylphenyl)-1H-imidazole-2-carboxamide
CID 116884056
6-(6-methyl-1,3-benzodioxol-5-yl)-1H-pyrimidine-2-thione
CID 116900637
6-(3,5-dimethylphenyl)-1H-pyrimidine-2-thione
CID 106513682
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylpyrimidin-2-amine
CID 116900585
5-(2-chloro-5-fluoro-4-methylphenyl)-2-fluoropyridine
CID 170620232
3-(2-chloro-5-fluoro-4-methylphenyl)-5-methyl-1H-pyrazole
CID 116856670

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione (CID 116900654) is 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione is Cc1cc(Cl)c(-c2ccnc(=S)[nH]2)cc1F.
What is the InChIKey of 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione?
The InChIKey is DLFYNPPRWHSSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2S/c1-6-4-8(12)7(5-9(6)13)10-2-3-14-11(16)15-10/h2-5H,1H3,(H,14,15,16).
What are the key properties of 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione?
6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione has a molecular weight of 254.72 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 116900654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).