1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone

C8H17N3OS — CID 70458221

IUPAC1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone
SMILESCC(=O)N1CSC(CNCCN)C1
InChIInChI=1S/C8H17N3OS/c1-7(12)11-5-8(13-6-11)4-10-3-2-9/h8,10H,2-6,9H2,1H3
InChIKeyPOFLXXWGDSXHAP-UHFFFAOYSA-N
MW203.31 g/mol
LogP-0.54
Rot. Bonds4

About 1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone

1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone (PubChem CID 70458221) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone
PubChem CID70458221
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone
SMILESCC(=O)N1CSC(CNCCN)C1
InChIInChI=1S/C8H17N3OS/c1-7(12)11-5-8(13-6-11)4-10-3-2-9/h8,10H,2-6,9H2,1H3
InChIKeyPOFLXXWGDSXHAP-UHFFFAOYSA-N
XLogP-0.54
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of 1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone (CID 70458221) is 1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for 1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone is CC(=O)N1CSC(CNCCN)C1.
What is the InChIKey of 1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is POFLXXWGDSXHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-7(12)11-5-8(13-6-11)4-10-3-2-9/h8,10H,2-6,9H2,1H3.
What are the key properties of 1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone?
1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 203.31 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-aminoethylamino)methyl]-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 70458221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).