2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol

C8H18N2S — CID 20829766

IUPAC2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol
SMILESCCN(C)CC1NCCC1S
InChIInChI=1S/C8H18N2S/c1-3-10(2)6-7-8(11)4-5-9-7/h7-9,11H,3-6H2,1-2H3
InChIKeyCDBWLHSCQPGMQR-UHFFFAOYSA-N
MW174.31 g/mol
LogP0.60
Rot. Bonds3

About 2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol

2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol (PubChem CID 20829766) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol.

Molecular Properties

Compound Name2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol
PubChem CID20829766
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol
SMILESCCN(C)CC1NCCC1S
InChIInChI=1S/C8H18N2S/c1-3-10(2)6-7-8(11)4-5-9-7/h7-9,11H,3-6H2,1-2H3
InChIKeyCDBWLHSCQPGMQR-UHFFFAOYSA-N
XLogP0.60
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-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 2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol?
The IUPAC name of 2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol (CID 20829766) is 2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol.
What is the SMILES notation for 2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol?
The canonical SMILES for 2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol is CCN(C)CC1NCCC1S.
What is the InChIKey of 2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol?
The InChIKey is CDBWLHSCQPGMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-3-10(2)6-7-8(11)4-5-9-7/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol?
2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol has a molecular weight of 174.31 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(methyl)amino]methyl]pyrrolidine-3-thiol is sourced from PubChem (CID 20829766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).