Disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate

C₁₅H₁₂Cl₂N₅Na₂O₆PS — CID 87310089

About Disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate

Disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate (PubChem CID 87310089) has the molecular formula C₁₅H₁₂Cl₂N₅Na₂O₆PS and a molecular weight of 538.22 g/mol. Its IUPAC name is disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate.

Molecular Properties

• Compound Name: Disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate
• PubChem CID: 87310089
• Molecular Formula: C₁₅H₁₂Cl₂N₅Na₂O₆PS
• Molecular Weight: 538.22 g/mol
• Exact Mass: 536.94
• IUPAC Name: disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate
• SMILES: NC(=S)NN=Cc1ncccc1NC(=O)OCc1cc(Cl)cc(Cl)c1OP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C15H14Cl2N5O6PS.2Na/c16-9-4-8(13(10(17)5-9)28-29(24,25)26)7-27-15(23)21-11-2-1-3-19-12(11)6-20-22-14(18)30;;/h1-6H,7H2,(H,21,23)(H3,18,22,30)(H2,24,25,26);;/q;2*+1/p-2
• InChIKey: DYWVVSTWTLFVKT-UHFFFAOYSA-L
• XLogP: -4.48
• TPSA: 174.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.22
LogP ≤ 5	-4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate?

The IUPAC name of Disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate (CID 87310089) is disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate.

What is the SMILES notation for Disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate?

The canonical SMILES for Disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate is NC(=S)NN=Cc1ncccc1NC(=O)OCc1cc(Cl)cc(Cl)c1OP(=O)([O-])[O-].[Na+].[Na+].

What is the InChIKey of Disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate?

The InChIKey is DYWVVSTWTLFVKT-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H14Cl2N5O6PS.2Na/c16-9-4-8(13(10(17)5-9)28-29(24,25)26)7-27-15(23)21-11-2-1-3-19-12(11)6-20-22-14(18)30;;/h1-6H,7H2,(H,21,23)(H3,18,22,30)(H2,24,25,26);;/q;2*+1/p-2.

What are the key properties of Disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate?

Disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate has a molecular weight of 538.22 g/mol, XLogP of -4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Disodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate is sourced from PubChem (CID 87310089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87310089 — identifiers, structure, computed properties (public domain)

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