2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid

C8H18N4S4 — CID 172718418

IUPAC2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid
SMILESNCCNCCNCCN(C(=S)S)C(=S)S
InChIInChI=1S/C8H18N4S4/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)
InChIKeyOLDWQYGPRANWAY-UHFFFAOYSA-N
MW298.53 g/mol
LogP-0.14
Rot. Bonds8

About 2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid

2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid (PubChem CID 172718418) has the molecular formula C8H18N4S4 and a molecular weight of 298.53 g/mol. Its IUPAC name is 2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid.

Molecular Properties

Compound Name2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid
PubChem CID172718418
Molecular FormulaC8H18N4S4
Molecular Weight298.53 g/mol
Exact Mass298.04
IUPAC Name2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid
SMILESNCCNCCNCCN(C(=S)S)C(=S)S
InChIInChI=1S/C8H18N4S4/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)
InChIKeyOLDWQYGPRANWAY-UHFFFAOYSA-N
XLogP-0.14
TPSA53.32 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.53
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid
CID 91120722
disodium;N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-N-sulfidocarbothioylcarbamodithioate
CID 172718417
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
2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid
CID 87356493
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
sodium N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]carbamodithioate
CID 90475849
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid?
The IUPAC name of 2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid (CID 172718418) is 2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid.
What is the SMILES notation for 2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid?
The canonical SMILES for 2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid is NCCNCCNCCN(C(=S)S)C(=S)S.
What is the InChIKey of 2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid?
The InChIKey is OLDWQYGPRANWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4S4/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).
What are the key properties of 2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid?
2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid has a molecular weight of 298.53 g/mol, XLogP of -0.14, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethylamino)ethylamino]ethyl-dithiocarboxycarbamodithioic acid is sourced from PubChem (CID 172718418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).