1-(2-aminoethylamino)butane-2-thiol

C6H16N2S — CID 20551205

IUPAC1-(2-aminoethylamino)butane-2-thiol
SMILESCCC(S)CNCCN
InChIInChI=1S/C6H16N2S/c1-2-6(9)5-8-4-3-7/h6,8-9H,2-5,7H2,1H3
InChIKeyIHOJUMVKZVNNFX-UHFFFAOYSA-N
MW148.27 g/mol
LogP0.24
Rot. Bonds5

About 1-(2-aminoethylamino)butane-2-thiol

1-(2-aminoethylamino)butane-2-thiol (PubChem CID 20551205) has the molecular formula C6H16N2S and a molecular weight of 148.27 g/mol. Its IUPAC name is 1-(2-aminoethylamino)butane-2-thiol.

Molecular Properties

Compound Name1-(2-aminoethylamino)butane-2-thiol
PubChem CID20551205
Molecular FormulaC6H16N2S
Molecular Weight148.27 g/mol
Exact Mass148.10
IUPAC Name1-(2-aminoethylamino)butane-2-thiol
SMILESCCC(S)CNCCN
InChIInChI=1S/C6H16N2S/c1-2-6(9)5-8-4-3-7/h6,8-9H,2-5,7H2,1H3
InChIKeyIHOJUMVKZVNNFX-UHFFFAOYSA-N
XLogP0.24
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-aminoethylamino)butane-2-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylamino)butane-2-thiol?
The IUPAC name of 1-(2-aminoethylamino)butane-2-thiol (CID 20551205) is 1-(2-aminoethylamino)butane-2-thiol.
What is the SMILES notation for 1-(2-aminoethylamino)butane-2-thiol?
The canonical SMILES for 1-(2-aminoethylamino)butane-2-thiol is CCC(S)CNCCN.
What is the InChIKey of 1-(2-aminoethylamino)butane-2-thiol?
The InChIKey is IHOJUMVKZVNNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S/c1-2-6(9)5-8-4-3-7/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 1-(2-aminoethylamino)butane-2-thiol?
1-(2-aminoethylamino)butane-2-thiol has a molecular weight of 148.27 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylamino)butane-2-thiol is sourced from PubChem (CID 20551205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).