5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid

C12H9FN2OS — CID 141029561

IUPAC5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid
SMILESCc1ncc(-c2ccc(F)cc2)c(C(=O)S)n1
InChIInChI=1S/C12H9FN2OS/c1-7-14-6-10(11(15-7)12(16)17)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,16,17)
InChIKeyAVELQWKMMYRFRY-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.66
Rot. Bonds2

About 5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid

5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid (PubChem CID 141029561) has the molecular formula C12H9FN2OS and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid
PubChem CID141029561
Molecular FormulaC12H9FN2OS
Molecular Weight248.28 g/mol
Exact Mass248.04
IUPAC Name5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid
SMILESCc1ncc(-c2ccc(F)cc2)c(C(=O)S)n1
InChIInChI=1S/C12H9FN2OS/c1-7-14-6-10(11(15-7)12(16)17)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,16,17)
InChIKeyAVELQWKMMYRFRY-UHFFFAOYSA-N
XLogP2.66
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-(4-fluorophenyl)-4-methylpyridine
CID 46312606
ethane;4-fluoro-5-(4-fluorophenyl)pyridine-2-carboxylic acid
CID 169198239
[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126424495
[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 122131096
2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 45173372
8-(4-fluorophenyl)-3-methyl-1,6-naphthyridine-2-carboxamide
CID 75202887
(3R)-1-[(3R)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 42405797
N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 45227218
6-fluoro-3-(4-fluorophenyl)pyridine-2-carboxylic acid
CID 46313893
4-(4-chloro-2-methylpyrimidin-5-yl)phenol
CID 117260826
5-(4-fluorophenyl)-4-methyl-2-(4-methylphenyl)pyridine
CID 142308493
(4-fluorophenyl)-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965148

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid?
The IUPAC name of 5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid (CID 141029561) is 5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid.
What is the SMILES notation for 5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid?
The canonical SMILES for 5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid is Cc1ncc(-c2ccc(F)cc2)c(C(=O)S)n1.
What is the InChIKey of 5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid?
The InChIKey is AVELQWKMMYRFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2OS/c1-7-14-6-10(11(15-7)12(16)17)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,16,17).
What are the key properties of 5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid?
5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid has a molecular weight of 248.28 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-methylpyrimidine-4-carbothioic S-acid is sourced from PubChem (CID 141029561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).