3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine

C9H18N2S — CID 79949283

IUPAC3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine
SMILESC=CCNC1(CN)CSC(C)C1
InChIInChI=1S/C9H18N2S/c1-3-4-11-9(6-10)5-8(2)12-7-9/h3,8,11H,1,4-7,10H2,2H3
InChIKeyITKFILOFTBYRAC-UHFFFAOYSA-N
MW186.32 g/mol
LogP0.98
Rot. Bonds4

About 3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine

3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine (PubChem CID 79949283) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine
PubChem CID79949283
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine
SMILESC=CCNC1(CN)CSC(C)C1
InChIInChI=1S/C9H18N2S/c1-3-4-11-9(6-10)5-8(2)12-7-9/h3,8,11H,1,4-7,10H2,2H3
InChIKeyITKFILOFTBYRAC-UHFFFAOYSA-N
XLogP0.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine 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-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine (CID 79949283) is 3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine is C=CCNC1(CN)CSC(C)C1.
What is the InChIKey of 3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine?
The InChIKey is ITKFILOFTBYRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-3-4-11-9(6-10)5-8(2)12-7-9/h3,8,11H,1,4-7,10H2,2H3.
What are the key properties of 3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine?
3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine has a molecular weight of 186.32 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine is sourced from PubChem (CID 79949283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).