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

C15H12Cl2N5Na2O6PS — CID 87310089

IUPACdisodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate
SMILESNC(=S)NN=Cc1ncccc1NC(=O)OCc1cc(Cl)cc(Cl)c1OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=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
InChIKeyDYWVVSTWTLFVKT-UHFFFAOYSA-L
MW538.22 g/mol
LogP-4.48
Rot. Bonds7

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 Namedisodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate
PubChem CID87310089
Molecular FormulaC15H12Cl2N5Na2O6PS
Molecular Weight538.22 g/mol
Exact Mass536.94
IUPAC Namedisodium;[2-[[2-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]carbamoyloxymethyl]-4,6-dichlorophenyl] phosphate
SMILESNC(=S)NN=Cc1ncccc1NC(=O)OCc1cc(Cl)cc(Cl)c1OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=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
InChIKeyDYWVVSTWTLFVKT-UHFFFAOYSA-L
XLogP-4.48
TPSA174.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.22
LogP ≤ 5-4.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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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).