sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate

C9H22N5NaS2 — CID 90475849

IUPACsodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate
SMILESNCCNCCNCCNCCNC(=S)[S-].[Na+]
InChIInChI=1S/C9H23N5S2.Na/c10-1-2-11-3-4-12-5-6-13-7-8-14-9(15)16;/h11-13H,1-8,10H2,(H2,14,15,16);/q;+1/p-1
InChIKeyQYNKWNNYIJEJQS-UHFFFAOYSA-M
MW287.43 g/mol
LogP-4.86
Rot. Bonds11

About sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate

sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate (PubChem CID 90475849) has the molecular formula C9H22N5NaS2 and a molecular weight of 287.43 g/mol. Its IUPAC name is sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate.

Molecular Properties

Compound Namesodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate
PubChem CID90475849
Molecular FormulaC9H22N5NaS2
Molecular Weight287.43 g/mol
Exact Mass287.12
IUPAC Namesodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate
SMILESNCCNCCNCCNCCNC(=S)[S-].[Na+]
InChIInChI=1S/C9H23N5S2.Na/c10-1-2-11-3-4-12-5-6-13-7-8-14-9(15)16;/h11-13H,1-8,10H2,(H2,14,15,16);/q;+1/p-1
InChIKeyQYNKWNNYIJEJQS-UHFFFAOYSA-M
XLogP-4.86
TPSA74.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 5-4.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

tetrasodium bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)
CID 23447061
bis(copper(1+));N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
CID 87101556
disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate
CID 172718417
disodium;formaldehyde;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
CID 173431312
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-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;pentahydrochloride
CID 10150970
zinc N-[6-(sulfidocarbothioylamino)hexyl]carbamodithioate
CID 15651749
2-[2-(2-aminoethylamino)ethylamino]ethylurea
CID 175595434
N,N'-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]propanediamide
CID 59846980
N,N'-bis[2-(2-aminoethylamino)ethyl]propanediamide
CID 100925313
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;ethene
CID 159799374

Frequently Asked Questions

What is the IUPAC name of sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate?
The IUPAC name of sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate (CID 90475849) is sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate.
What is the SMILES notation for sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate?
The canonical SMILES for sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate is NCCNCCNCCNCCNC(=S)[S-].[Na+].
What is the InChIKey of sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate?
The InChIKey is QYNKWNNYIJEJQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H23N5S2.Na/c10-1-2-11-3-4-12-5-6-13-7-8-14-9(15)16;/h11-13H,1-8,10H2,(H2,14,15,16);/q;+1/p-1.
What are the key properties of sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate?
sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate has a molecular weight of 287.43 g/mol, XLogP of -4.86, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate is sourced from PubChem (CID 90475849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).