tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride

C14H10Br2N3Na4O8P2S- — CID 160696435

IUPACtetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride
SMILESNC(=S)NN=C(c1cc(Br)cc(OP(=O)([O-])[O-])c1)c1cc(Br)cc(OP(=O)([O-])[O-])c1.[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H13Br2N3O8P2S.4Na.H/c15-9-1-7(3-11(5-9)26-28(20,21)22)13(18-19-14(17)30)8-2-10(16)6-12(4-8)27-29(23,24)25;;;;;/h1-6H,(H3,17,19,30)(H2,20,21,22)(H2,23,24,25);;;;;/q;4*+1;-1/p-4
InChIKeyWNGDGJZQFJVWPX-UHFFFAOYSA-J
MW694.03 g/mol
LogP-11.66
Rot. Bonds7

About tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride

tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride (PubChem CID 160696435) has the molecular formula C14H10Br2N3Na4O8P2S- and a molecular weight of 694.03 g/mol. Its IUPAC name is tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride.

Molecular Properties

Compound Nametetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride
PubChem CID160696435
Molecular FormulaC14H10Br2N3Na4O8P2S-
Molecular Weight694.03 g/mol
Exact Mass691.76
IUPAC Nametetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride
SMILESNC(=S)NN=C(c1cc(Br)cc(OP(=O)([O-])[O-])c1)c1cc(Br)cc(OP(=O)([O-])[O-])c1.[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H13Br2N3O8P2S.4Na.H/c15-9-1-7(3-11(5-9)26-28(20,21)22)13(18-19-14(17)30)8-2-10(16)6-12(4-8)27-29(23,24)25;;;;;/h1-6H,(H3,17,19,30)(H2,20,21,22)(H2,23,24,25);;;;;/q;4*+1;-1/p-4
InChIKeyWNGDGJZQFJVWPX-UHFFFAOYSA-J
XLogP-11.66
TPSA195.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.03
LogP ≤ 5-11.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

[[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea
CID 74411431
[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea
CID 46232850
[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea
CID 74411432
[(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea
CID 52941092
[(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea
CID 46233044
[(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea
CID 46232969
[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
CID 3633484
[(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea
CID 122189121
aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 158596091
[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 135684219
[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 4300530

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride?
The IUPAC name of tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride (CID 160696435) is tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride.
What is the SMILES notation for tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride?
The canonical SMILES for tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride is NC(=S)NN=C(c1cc(Br)cc(OP(=O)([O-])[O-])c1)c1cc(Br)cc(OP(=O)([O-])[O-])c1.[H-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride?
The InChIKey is WNGDGJZQFJVWPX-UHFFFAOYSA-J. The full InChI is InChI=1S/C14H13Br2N3O8P2S.4Na.H/c15-9-1-7(3-11(5-9)26-28(20,21)22)13(18-19-14(17)30)8-2-10(16)6-12(4-8)27-29(23,24)25;;;;;/h1-6H,(H3,17,19,30)(H2,20,21,22)(H2,23,24,25);;;;;/q;4*+1;-1/p-4.
What are the key properties of tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride?
tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride has a molecular weight of 694.03 g/mol, XLogP of -11.66, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[3-bromo-5-[C-(3-bromo-5-phosphonatooxyphenyl)-N-(carbamothioylamino)carbonimidoyl]phenyl] phosphate;hydride is sourced from PubChem (CID 160696435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).