O-(3-aminopropyl) 4-(dimethylamino)butanethioate

C9H20N2OS — CID 23366299

IUPACO-(3-aminopropyl) 4-(dimethylamino)butanethioate
SMILESCN(C)CCCC(=S)OCCCN
InChIInChI=1S/C9H20N2OS/c1-11(2)7-3-5-9(13)12-8-4-6-10/h3-8,10H2,1-2H3
InChIKeyYJSYMQGPYHDESI-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.02
Rot. Bonds7

About O-(3-aminopropyl) 4-(dimethylamino)butanethioate

O-(3-aminopropyl) 4-(dimethylamino)butanethioate (PubChem CID 23366299) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is O-(3-aminopropyl) 4-(dimethylamino)butanethioate.

Molecular Properties

Compound NameO-(3-aminopropyl) 4-(dimethylamino)butanethioate
PubChem CID23366299
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC NameO-(3-aminopropyl) 4-(dimethylamino)butanethioate
SMILESCN(C)CCCC(=S)OCCCN
InChIInChI=1S/C9H20N2OS/c1-11(2)7-3-5-9(13)12-8-4-6-10/h3-8,10H2,1-2H3
InChIKeyYJSYMQGPYHDESI-UHFFFAOYSA-N
XLogP1.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(3-aminopropyl) 4-(dimethylamino)butanethioate?
The IUPAC name of O-(3-aminopropyl) 4-(dimethylamino)butanethioate (CID 23366299) is O-(3-aminopropyl) 4-(dimethylamino)butanethioate.
What is the SMILES notation for O-(3-aminopropyl) 4-(dimethylamino)butanethioate?
The canonical SMILES for O-(3-aminopropyl) 4-(dimethylamino)butanethioate is CN(C)CCCC(=S)OCCCN.
What is the InChIKey of O-(3-aminopropyl) 4-(dimethylamino)butanethioate?
The InChIKey is YJSYMQGPYHDESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-11(2)7-3-5-9(13)12-8-4-6-10/h3-8,10H2,1-2H3.
What are the key properties of O-(3-aminopropyl) 4-(dimethylamino)butanethioate?
O-(3-aminopropyl) 4-(dimethylamino)butanethioate has a molecular weight of 204.34 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-aminopropyl) 4-(dimethylamino)butanethioate is sourced from PubChem (CID 23366299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).