N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole

C11H27N5S2 — CID 175154693

IUPACN'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole
SMILESC1=CSSC1.NCCNCCNCCNCCN
InChIInChI=1S/C8H23N5.C3H4S2/c9-1-3-11-5-7-13-8-6-12-4-2-10;1-2-4-5-3-1/h11-13H,1-10H2;1-2H,3H2
InChIKeySKLHMSNXMJACOT-UHFFFAOYSA-N
MW293.51 g/mol
LogP-0.43
Rot. Bonds10

About N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole

N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole (PubChem CID 175154693) has the molecular formula C11H27N5S2 and a molecular weight of 293.51 g/mol. Its IUPAC name is N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole.

Molecular Properties

Compound NameN'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole
PubChem CID175154693
Molecular FormulaC11H27N5S2
Molecular Weight293.51 g/mol
Exact Mass293.17
IUPAC NameN'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole
SMILESC1=CSSC1.NCCNCCNCCNCCN
InChIInChI=1S/C8H23N5.C3H4S2/c9-1-3-11-5-7-13-8-6-12-4-2-10;1-2-4-5-3-1/h11-13H,1-10H2;1-2H,3H2
InChIKeySKLHMSNXMJACOT-UHFFFAOYSA-N
XLogP-0.43
TPSA88.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.51
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole?
The IUPAC name of N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole (CID 175154693) is N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole.
What is the SMILES notation for N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole?
The canonical SMILES for N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole is C1=CSSC1.NCCNCCNCCNCCN.
What is the InChIKey of N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole?
The InChIKey is SKLHMSNXMJACOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H23N5.C3H4S2/c9-1-3-11-5-7-13-8-6-12-4-2-10;1-2-4-5-3-1/h11-13H,1-10H2;1-2H,3H2.
What are the key properties of N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole?
N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole has a molecular weight of 293.51 g/mol, XLogP of -0.43, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;3H-dithiole is sourced from PubChem (CID 175154693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).