6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+)

C21H13F2N3OPtS — CID 59342139

About 6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+)

6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+) (PubChem CID 59342139) has the molecular formula C21H13F2N3OPtS and a molecular weight of 588.50 g/mol. Its IUPAC name is 6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+).

Molecular Properties

• Compound Name: 6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+)
• PubChem CID: 59342139
• Molecular Formula: C21H13F2N3OPtS
• Molecular Weight: 588.50 g/mol
• Exact Mass: 588.04
• IUPAC Name: 6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+)
• SMILES: [C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(C(=O)[S-])n3)n2)c1F.[Pt+2]
• InChI: InChI=1S/C21H14F2N3OS.Pt/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;/h4-9,11H,1-2H3,(H,27,28);/q-1;+2/p-1
• InChIKey: OLPBQNRTYAKOFH-UHFFFAOYSA-M
• XLogP: 4.78
• TPSA: 47.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.50
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+)?

The IUPAC name of 6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+) (CID 59342139) is 6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+).

What is the SMILES notation for 6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+)?

The canonical SMILES for 6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+) is [C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(C(=O)[S-])n3)n2)c1F.[Pt+2].

What is the InChIKey of 6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+)?

The InChIKey is OLPBQNRTYAKOFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14F2N3OS.Pt/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;/h4-9,11H,1-2H3,(H,27,28);/q-1;+2/p-1.

What are the key properties of 6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+)?

6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+) has a molecular weight of 588.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine-2-carbothioate;platinum(2+) is sourced from PubChem (CID 59342139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).