6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid

C20H16F2N2OS — CID 59645878

IUPAC6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid
SMILESCC(C)(c1cccc(C(=O)S)n1)c1cccc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C20H16F2N2OS/c1-20(2,18-8-4-6-16(24-18)19(25)26)17-7-3-5-15(23-17)13-10-9-12(21)11-14(13)22/h3-11H,1-2H3,(H,25,26)
InChIKeyWJHGGMSXRFLWAX-UHFFFAOYSA-N
MW370.42 g/mol
LogP4.82
Rot. Bonds4

About 6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid

6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid (PubChem CID 59645878) has the molecular formula C20H16F2N2OS and a molecular weight of 370.42 g/mol. Its IUPAC name is 6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid.

Molecular Properties

Compound Name6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid
PubChem CID59645878
Molecular FormulaC20H16F2N2OS
Molecular Weight370.42 g/mol
Exact Mass370.10
IUPAC Name6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid
SMILESCC(C)(c1cccc(C(=O)S)n1)c1cccc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C20H16F2N2OS/c1-20(2,18-8-4-6-16(24-18)19(25)26)17-7-3-5-15(23-17)13-10-9-12(21)11-14(13)22/h3-11H,1-2H3,(H,25,26)
InChIKeyWJHGGMSXRFLWAX-UHFFFAOYSA-N
XLogP4.82
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.82
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

(3,3-Dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
CID 24808495
[6-(4-Fluorobenzoyl)-2-pyridyl]-(4-fluorophenyl)methanone
CID 365542
[5-Cyclopropyl-6-(4-fluoro-benzyl)-pyridin-2-yl]-(4,4-dimethyl-piperidin-1-yl)-methanone
CID 76284102
6-(4-Fluorophenyl)-2-pyridinecarboxaldehyde
CID 16217950
2,6-Dibenzoylpyridine
CID 316656
2-Acetyl-6-phenylpyridine
CID 15497943
6-(2,4-Difluorophenyl)pyridine-2-carbaldehyde
CID 24730082
3,3'-Pyridin-2,6-diyl-bis(1-(4-fluorophenyl)propane-1,3-dione)
CID 129834074
1-[6-Acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone
CID 90474611
2-(3,4-Difluorophenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 11128622
2-(4-Fluorobenzoyl)-6-methylpyridine
CID 11344935
6-(2-Fluorophenyl)pyridine-2-carbaldehyde
CID 20184683

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid?
The IUPAC name of 6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid (CID 59645878) is 6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid.
What is the SMILES notation for 6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid?
The canonical SMILES for 6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid is CC(C)(c1cccc(C(=O)S)n1)c1cccc(-c2ccc(F)cc2F)n1.
What is the InChIKey of 6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid?
The InChIKey is WJHGGMSXRFLWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2OS/c1-20(2,18-8-4-6-16(24-18)19(25)26)17-7-3-5-15(23-17)13-10-9-12(21)11-14(13)22/h3-11H,1-2H3,(H,25,26).
What are the key properties of 6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid?
6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid has a molecular weight of 370.42 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-(2,4-difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid is sourced from PubChem (CID 59645878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).