disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate

C8H16N4Na2S4 — CID 172718417

IUPACdisodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate
SMILESNCCNCCNCCN(C(=S)[S-])C(=S)[S-].[Na+].[Na+]
InChIInChI=1S/C8H18N4S4.2Na/c9-1-2-10-3-4-11-5-6-12(7(13)14)8(15)16;;/h10-11H,1-6,9H2,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyGEECHSQYGRARSD-UHFFFAOYSA-L
MW342.49 g/mol
LogP-6.90
Rot. Bonds8

About disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate

disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate (PubChem CID 172718417) has the molecular formula C8H16N4Na2S4 and a molecular weight of 342.49 g/mol. Its IUPAC name is disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate.

Molecular Properties

Compound Namedisodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate
PubChem CID172718417
Molecular FormulaC8H16N4Na2S4
Molecular Weight342.49 g/mol
Exact Mass342.01
IUPAC Namedisodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate
SMILESNCCNCCNCCN(C(=S)[S-])C(=S)[S-].[Na+].[Na+]
InChIInChI=1S/C8H18N4S4.2Na/c9-1-2-10-3-4-11-5-6-12(7(13)14)8(15)16;;/h10-11H,1-6,9H2,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyGEECHSQYGRARSD-UHFFFAOYSA-L
XLogP-6.90
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 5-6.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid
CID 172718418
sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate
CID 90475849
N'-(2-aminoethyl)ethane-1,2-diamine;N,N-bis[2-(2-aminoethylamino)ethyl]ethanethioamide
CID 160913498
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-(2-aminoethyl)ethane-1,2-diamine
CID 159410169
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565
N-[2-(2-aminoethylamino)ethyl]-2-chloro-N-(2-chloroacetyl)acetamide
CID 162767897
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;pentahydrochloride
CID 10150970
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;ethene
CID 159799374
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol
CID 19827531
N'-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 171053693
1-(2-aminoethylamino)-4-[2-(2-aminoethylamino)ethylamino]butane-2,3-diol
CID 88677444
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687

Frequently Asked Questions

What is the IUPAC name of disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate?
The IUPAC name of disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate (CID 172718417) is disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate.
What is the SMILES notation for disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate?
The canonical SMILES for disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate is NCCNCCNCCN(C(=S)[S-])C(=S)[S-].[Na+].[Na+].
What is the InChIKey of disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate?
The InChIKey is GEECHSQYGRARSD-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18N4S4.2Na/c9-1-2-10-3-4-11-5-6-12(7(13)14)8(15)16;;/h10-11H,1-6,9H2,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate?
disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate has a molecular weight of 342.49 g/mol, XLogP of -6.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate is sourced from PubChem (CID 172718417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).