3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol

C14H23NOS — CID 115225008

IUPAC3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol
SMILESCCOc1ccc(CN(C)CCCS)cc1C
InChIInChI=1S/C14H23NOS/c1-4-16-14-7-6-13(10-12(14)2)11-15(3)8-5-9-17/h6-7,10,17H,4-5,8-9,11H2,1-3H3
InChIKeyJMVPCPBMMOIACA-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.15
Rot. Bonds7

About 3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol

3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol (PubChem CID 115225008) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol
PubChem CID115225008
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol
SMILESCCOc1ccc(CN(C)CCCS)cc1C
InChIInChI=1S/C14H23NOS/c1-4-16-14-7-6-13(10-12(14)2)11-15(3)8-5-9-17/h6-7,10,17H,4-5,8-9,11H2,1-3H3
InChIKeyJMVPCPBMMOIACA-UHFFFAOYSA-N
XLogP3.15
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]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

N'-[(4-ethoxy-3-methylphenyl)methyl]-N'-methylethane-1,2-diamine
CID 98783803
1-(4-ethoxy-3-methylphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260951
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215695
2-(4-ethoxy-3-methylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115259024
N'-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyloxamide
CID 115191970
N-[(4-ethoxy-3-methylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139170
4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one
CID 115236050
4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one
CID 115236597
4-[[3-aminopropyl(methyl)amino]methyl]-2-ethoxyphenol
CID 113285683
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]ethanol
CID 115216225
3-amino-N-[(4-ethoxy-3-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 115153737

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol?
The IUPAC name of 3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol (CID 115225008) is 3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol.
What is the SMILES notation for 3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol?
The canonical SMILES for 3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol is CCOc1ccc(CN(C)CCCS)cc1C.
What is the InChIKey of 3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol?
The InChIKey is JMVPCPBMMOIACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-4-16-14-7-6-13(10-12(14)2)11-15(3)8-5-9-17/h6-7,10,17H,4-5,8-9,11H2,1-3H3.
What are the key properties of 3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol?
3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol has a molecular weight of 253.41 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-3-methylphenyl)methyl-methylamino]propane-1-thiol is sourced from PubChem (CID 115225008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).