2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone

C9H19N3OS — CID 66548661

IUPAC2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone
SMILESNCCCNCC(=O)N1CCSCC1
InChIInChI=1S/C9H19N3OS/c10-2-1-3-11-8-9(13)12-4-6-14-7-5-12/h11H,1-8,10H2
InChIKeyWQKDENXGDYWSDU-UHFFFAOYSA-N
MW217.34 g/mol
LogP-0.50
Rot. Bonds5

About 2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone

2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone (PubChem CID 66548661) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone
PubChem CID66548661
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone
SMILESNCCCNCC(=O)N1CCSCC1
InChIInChI=1S/C9H19N3OS/c10-2-1-3-11-8-9(13)12-4-6-14-7-5-12/h11H,1-8,10H2
InChIKeyWQKDENXGDYWSDU-UHFFFAOYSA-N
XLogP-0.50
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 5-0.50
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 2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone (CID 66548661) is 2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone is NCCCNCC(=O)N1CCSCC1.
What is the InChIKey of 2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone?
The InChIKey is WQKDENXGDYWSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c10-2-1-3-11-8-9(13)12-4-6-14-7-5-12/h11H,1-8,10H2.
What are the key properties of 2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone?
2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone has a molecular weight of 217.34 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 66548661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).