3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol

C11H15NO2S — CID 115224661

IUPAC3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol
SMILESCc1cc2c(cc1NCCCS)OCO2
InChIInChI=1S/C11H15NO2S/c1-8-5-10-11(14-7-13-10)6-9(8)12-3-2-4-15/h5-6,12,15H,2-4,7H2,1H3
InChIKeyHNWXUBMJDPLCPA-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.46
Rot. Bonds4

About 3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol

3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol (PubChem CID 115224661) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol.

Molecular Properties

Compound Name3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol
PubChem CID115224661
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol
SMILESCc1cc2c(cc1NCCCS)OCO2
InChIInChI=1S/C11H15NO2S/c1-8-5-10-11(14-7-13-10)6-9(8)12-3-2-4-15/h5-6,12,15H,2-4,7H2,1H3
InChIKeyHNWXUBMJDPLCPA-UHFFFAOYSA-N
XLogP2.46
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[(6-methyl-1,3-benzodioxol-5-yl)amino]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

Related Compounds

4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
CID 115217387
2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine
CID 115203011
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethanol
CID 82492557
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115131703
6-methyl-N-propan-2-yl-1,3-benzodioxol-5-amine
CID 83698244
6-chloro-N-pentyl-1,3-benzodioxol-5-amine
CID 43685737
6-methyl-N-(2-morpholin-2-ylethyl)-1,3-benzodioxol-5-amine
CID 115239132
6-chloro-N-octyl-1,3-benzodioxol-5-amine
CID 43685767
2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 115214886
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol?
The IUPAC name of 3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol (CID 115224661) is 3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol.
What is the SMILES notation for 3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol?
The canonical SMILES for 3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol is Cc1cc2c(cc1NCCCS)OCO2.
What is the InChIKey of 3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol?
The InChIKey is HNWXUBMJDPLCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8-5-10-11(14-7-13-10)6-9(8)12-3-2-4-15/h5-6,12,15H,2-4,7H2,1H3.
What are the key properties of 3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol?
3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol has a molecular weight of 225.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol is sourced from PubChem (CID 115224661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).