disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate

C19H18N4Na2O2S2 — CID 72994509

IUPACdisodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate
SMILESCN(N=C([O-])CC([O-])=NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C19H20N4O2S2.2Na/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15;;/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25);;/q;2*+1/p-2
InChIKeyHHPFQODLMOUEFM-UHFFFAOYSA-L
MW444.49 g/mol
LogP-4.65
Rot. Bonds6

About disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate

disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate (PubChem CID 72994509) has the molecular formula C19H18N4Na2O2S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate.

Molecular Properties

Compound Namedisodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate
PubChem CID72994509
Molecular FormulaC19H18N4Na2O2S2
Molecular Weight444.49 g/mol
Exact Mass444.07
IUPAC Namedisodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate
SMILESCN(N=C([O-])CC([O-])=NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C19H20N4O2S2.2Na/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15;;/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25);;/q;2*+1/p-2
InChIKeyHHPFQODLMOUEFM-UHFFFAOYSA-L
XLogP-4.65
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 5-4.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate?
The IUPAC name of disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate (CID 72994509) is disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate.
What is the SMILES notation for disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate?
The canonical SMILES for disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate is CN(N=C([O-])CC([O-])=NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate?
The InChIKey is HHPFQODLMOUEFM-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H20N4O2S2.2Na/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15;;/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25);;/q;2*+1/p-2.
What are the key properties of disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate?
disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate has a molecular weight of 444.49 g/mol, XLogP of -4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate is sourced from PubChem (CID 72994509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).