6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid

C21H15F2N3OS — CID 59342140

IUPAC6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid
SMILES[C-]#[N+]c1c(F)ccc(-c2cccc(C(C)(C)c3cccc(C(=O)S)n3)n2)c1F
InChIInChI=1S/C21H15F2N3OS/c1-21(2,17-9-5-7-15(26-17)20(27)28)16-8-4-6-14(25-16)12-10-11-13(22)19(24-3)18(12)23/h4-11H,1-2H3,(H,27,28)
InChIKeyNYNBESHZFZKAKQ-UHFFFAOYSA-N
MW395.43 g/mol
LogP5.37
Rot. Bonds4

About 6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid

6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid (PubChem CID 59342140) has the molecular formula C21H15F2N3OS and a molecular weight of 395.43 g/mol. Its IUPAC name is 6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid.

Molecular Properties

Compound Name6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid
PubChem CID59342140
Molecular FormulaC21H15F2N3OS
Molecular Weight395.43 g/mol
Exact Mass395.09
IUPAC Name6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid
SMILES[C-]#[N+]c1c(F)ccc(-c2cccc(C(C)(C)c3cccc(C(=O)S)n3)n2)c1F
InChIInChI=1S/C21H15F2N3OS/c1-21(2,17-9-5-7-15(26-17)20(27)28)16-8-4-6-14(25-16)12-10-11-13(22)19(24-3)18(12)23/h4-11H,1-2H3,(H,27,28)
InChIKeyNYNBESHZFZKAKQ-UHFFFAOYSA-N
XLogP5.37
TPSA47.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid with MolForge

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Related Compounds

[6-(4-Fluorobenzoyl)-2-pyridyl]-(4-fluorophenyl)methanone
CID 365542
2-(3,4-Difluorophenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 11128622
2-(4-Fluorobenzoyl)-6-methylpyridine
CID 11344935
(3-Ethyl-6-fluoro-2-pyridinyl)-phenylmethanone
CID 21539709
2-(4-Fluorophenyl)-1-(6-methylpyridin-2-yl)ethanone
CID 21992536
(3,6-Difluoro-2-pyridinyl)-phenylmethanone
CID 54445780
1-(6-(2,4-Difluorophenyl)pyridin-2-yl)ethanone
CID 66823447
1-(6-Methyl-2-pyridinyl)-2-(2,4,5-trifluorophenyl)ethanone
CID 69363818
2-(4-Fluorophenyl)-1-(6-propyl-2-pyridinyl)ethanone
CID 69364569
1-(6-Ethyl-2-pyridinyl)-2-(4-fluorophenyl)ethanone
CID 69366339
4,5-Difluoro-6-phenylpicolinoyl fluoride
CID 89943386
4,5-Difluoro-6-(4-methylphenyl)pyridine-2-carbonyl fluoride
CID 89950613

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid?
The IUPAC name of 6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid (CID 59342140) is 6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid.
What is the SMILES notation for 6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid?
The canonical SMILES for 6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid is [C-]#[N+]c1c(F)ccc(-c2cccc(C(C)(C)c3cccc(C(=O)S)n3)n2)c1F.
What is the InChIKey of 6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid?
The InChIKey is NYNBESHZFZKAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3OS/c1-21(2,17-9-5-7-15(26-17)20(27)28)16-8-4-6-14(25-16)12-10-11-13(22)19(24-3)18(12)23/h4-11H,1-2H3,(H,27,28).
What are the key properties of 6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid?
6-[2-[6-(2,4-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid has a molecular weight of 395.43 g/mol, XLogP of 5.37, 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-difluoro-3-isocyanophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioic S-acid is sourced from PubChem (CID 59342140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).