disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate

C9H14N2Na2O2S4 — CID 158823180

IUPACdisodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
SMILESCCOC(=O)CCN(CCNC(=S)[S-])C(=S)[S-].[Na+].[Na+]
InChIInChI=1S/C9H16N2O2S4.2Na/c1-2-13-7(12)3-5-11(9(16)17)6-4-10-8(14)15;;/h2-6H2,1H3,(H,16,17)(H2,10,14,15);;/q;2*+1/p-2
InChIKeyIWCXGDFPOMYZSD-UHFFFAOYSA-L
MW356.47 g/mol
LogP-5.50
Rot. Bonds7

About disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate

disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate (PubChem CID 158823180) has the molecular formula C9H14N2Na2O2S4 and a molecular weight of 356.47 g/mol. Its IUPAC name is disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate.

Molecular Properties

Compound Namedisodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
PubChem CID158823180
Molecular FormulaC9H14N2Na2O2S4
Molecular Weight356.47 g/mol
Exact Mass355.97
IUPAC Namedisodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
SMILESCCOC(=O)CCN(CCNC(=S)[S-])C(=S)[S-].[Na+].[Na+]
InChIInChI=1S/C9H16N2O2S4.2Na/c1-2-13-7(12)3-5-11(9(16)17)6-4-10-8(14)15;;/h2-6H2,1H3,(H,16,17)(H2,10,14,15);;/q;2*+1/p-2
InChIKeyIWCXGDFPOMYZSD-UHFFFAOYSA-L
XLogP-5.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 5-5.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate?
The IUPAC name of disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate (CID 158823180) is disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate.
What is the SMILES notation for disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate?
The canonical SMILES for disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate is CCOC(=O)CCN(CCNC(=S)[S-])C(=S)[S-].[Na+].[Na+].
What is the InChIKey of disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate?
The InChIKey is IWCXGDFPOMYZSD-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H16N2O2S4.2Na/c1-2-13-7(12)3-5-11(9(16)17)6-4-10-8(14)15;;/h2-6H2,1H3,(H,16,17)(H2,10,14,15);;/q;2*+1/p-2.
What are the key properties of disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate?
disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate has a molecular weight of 356.47 g/mol, XLogP of -5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-(3-ethoxy-3-oxopropyl)-N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate is sourced from PubChem (CID 158823180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).