3-(dibutylamino)propane-1-thiol

C11H25NS — CID 3058095

IUPAC3-(dibutylamino)propane-1-thiol
SMILESCCCCN(CCCC)CCCS
InChIInChI=1S/C11H25NS/c1-3-5-8-12(9-6-4-2)10-7-11-13/h13H,3-11H2,1-2H3
InChIKeyJSGRWQZZLGODNQ-UHFFFAOYSA-N
MW203.39 g/mol
LogP3.21
Rot. Bonds9

About 3-(dibutylamino)propane-1-thiol

3-(dibutylamino)propane-1-thiol (PubChem CID 3058095) has the molecular formula C11H25NS and a molecular weight of 203.39 g/mol. Its IUPAC name is 3-(dibutylamino)propane-1-thiol.

Molecular Properties

Compound Name3-(dibutylamino)propane-1-thiol
PubChem CID3058095
Molecular FormulaC11H25NS
Molecular Weight203.39 g/mol
Exact Mass203.17
IUPAC Name3-(dibutylamino)propane-1-thiol
SMILESCCCCN(CCCC)CCCS
InChIInChI=1S/C11H25NS/c1-3-5-8-12(9-6-4-2)10-7-11-13/h13H,3-11H2,1-2H3
InChIKeyJSGRWQZZLGODNQ-UHFFFAOYSA-N
XLogP3.21
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(dibutylamino)propane-1-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 3-(dibutylamino)propane-1-thiol?
The IUPAC name of 3-(dibutylamino)propane-1-thiol (CID 3058095) is 3-(dibutylamino)propane-1-thiol.
What is the SMILES notation for 3-(dibutylamino)propane-1-thiol?
The canonical SMILES for 3-(dibutylamino)propane-1-thiol is CCCCN(CCCC)CCCS.
What is the InChIKey of 3-(dibutylamino)propane-1-thiol?
The InChIKey is JSGRWQZZLGODNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NS/c1-3-5-8-12(9-6-4-2)10-7-11-13/h13H,3-11H2,1-2H3.
What are the key properties of 3-(dibutylamino)propane-1-thiol?
3-(dibutylamino)propane-1-thiol has a molecular weight of 203.39 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)propane-1-thiol is sourced from PubChem (CID 3058095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).