3-(2-aminoethylamino)propanethioic S-acid

C5H12N2OS — CID 144634913

IUPAC3-(2-aminoethylamino)propanethioic S-acid
SMILESNCCNCCC(=O)S
InChIInChI=1S/C5H12N2OS/c6-2-4-7-3-1-5(8)9/h7H,1-4,6H2,(H,8,9)
InChIKeyJSHISOKNPQVLND-UHFFFAOYSA-N
MW148.23 g/mol
LogP-0.62
Rot. Bonds5

About 3-(2-aminoethylamino)propanethioic S-acid

3-(2-aminoethylamino)propanethioic S-acid (PubChem CID 144634913) has the molecular formula C5H12N2OS and a molecular weight of 148.23 g/mol. Its IUPAC name is 3-(2-aminoethylamino)propanethioic S-acid.

Molecular Properties

Compound Name3-(2-aminoethylamino)propanethioic S-acid
PubChem CID144634913
Molecular FormulaC5H12N2OS
Molecular Weight148.23 g/mol
Exact Mass148.07
IUPAC Name3-(2-aminoethylamino)propanethioic S-acid
SMILESNCCNCCC(=O)S
InChIInChI=1S/C5H12N2OS/c6-2-4-7-3-1-5(8)9/h7H,1-4,6H2,(H,8,9)
InChIKeyJSHISOKNPQVLND-UHFFFAOYSA-N
XLogP-0.62
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylamino)propanethioic S-acid?
The IUPAC name of 3-(2-aminoethylamino)propanethioic S-acid (CID 144634913) is 3-(2-aminoethylamino)propanethioic S-acid.
What is the SMILES notation for 3-(2-aminoethylamino)propanethioic S-acid?
The canonical SMILES for 3-(2-aminoethylamino)propanethioic S-acid is NCCNCCC(=O)S.
What is the InChIKey of 3-(2-aminoethylamino)propanethioic S-acid?
The InChIKey is JSHISOKNPQVLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2OS/c6-2-4-7-3-1-5(8)9/h7H,1-4,6H2,(H,8,9).
What are the key properties of 3-(2-aminoethylamino)propanethioic S-acid?
3-(2-aminoethylamino)propanethioic S-acid has a molecular weight of 148.23 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylamino)propanethioic S-acid is sourced from PubChem (CID 144634913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).