S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide

C7H18Br2N2OS — CID 10337177

IUPACS-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide
SMILESBr.Br.CC(=O)SCCNCCCN
InChIInChI=1S/C7H16N2OS.2BrH/c1-7(10)11-6-5-9-4-2-3-8;;/h9H,2-6,8H2,1H3;2*1H
InChIKeyUETBBVPGRMLSOW-UHFFFAOYSA-N
MW338.11 g/mol
LogP1.36
Rot. Bonds6

About S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide

S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide (PubChem CID 10337177) has the molecular formula C7H18Br2N2OS and a molecular weight of 338.11 g/mol. Its IUPAC name is S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide.

Molecular Properties

Compound NameS-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide
PubChem CID10337177
Molecular FormulaC7H18Br2N2OS
Molecular Weight338.11 g/mol
Exact Mass335.95
IUPAC NameS-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide
SMILESBr.Br.CC(=O)SCCNCCCN
InChIInChI=1S/C7H16N2OS.2BrH/c1-7(10)11-6-5-9-4-2-3-8;;/h9H,2-6,8H2,1H3;2*1H
InChIKeyUETBBVPGRMLSOW-UHFFFAOYSA-N
XLogP1.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.11
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;N'-(3-aminopropyl)butane-1,4-diamine
CID 173249566
N-[2-[4-(3-aminopropylamino)butylamino]ethyl]acetamide
CID 59687521
S-[2-(methylamino)ethyl] ethanethioate
CID 23093471
N-[4-(3-aminopropylamino)butyl]acetamide;hydron;dichloride
CID 74764694
2-(3-aminopropylamino)ethyl carbamate
CID 83209629
N'-ethylpropane-1,3-diamine;2-methylprop-2-enoic acid
CID 87238124
N'-[3-[3-[3-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propylamino]propylamino]propylamino]propyl]propane-1,3-diamine
CID 22916506
acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
N,N'-bis(3-aminopropyl)butane-1,4-diamine;butanedioic acid
CID 174466716
4-(3-aminopropylamino)butyl carbamate
CID 175431367

Frequently Asked Questions

What is the IUPAC name of S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide?
The IUPAC name of S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide (CID 10337177) is S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide.
What is the SMILES notation for S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide?
The canonical SMILES for S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide is Br.Br.CC(=O)SCCNCCCN.
What is the InChIKey of S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide?
The InChIKey is UETBBVPGRMLSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS.2BrH/c1-7(10)11-6-5-9-4-2-3-8;;/h9H,2-6,8H2,1H3;2*1H.
What are the key properties of S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide?
S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide has a molecular weight of 338.11 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(3-aminopropylamino)ethyl] ethanethioate;dihydrobromide is sourced from PubChem (CID 10337177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).