3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol

C13H21NOS — CID 116831472

IUPAC3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol
SMILESCNC(CCS)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C13H21NOS/c1-9-7-11(12(14-3)5-6-16)8-10(2)13(9)15-4/h7-8,12,14,16H,5-6H2,1-4H3
InChIKeyUETYUJOTVFIEPR-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.89
Rot. Bonds5

About 3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol

3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol (PubChem CID 116831472) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol
PubChem CID116831472
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol
SMILESCNC(CCS)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C13H21NOS/c1-9-7-11(12(14-3)5-6-16)8-10(2)13(9)15-4/h7-8,12,14,16H,5-6H2,1-4H3
InChIKeyUETYUJOTVFIEPR-UHFFFAOYSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-3,5-dimethylphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 116948631
1-(4-methoxy-3,5-dimethylphenyl)-N-methylpropan-1-amine
CID 83056847
2-(4-methoxy-3,5-dimethylphenyl)-2-(methylamino)ethanol
CID 116859297
1-(4-methoxy-3,5-dimethylphenyl)-N,3,4,4-tetramethylpentan-1-amine
CID 83056700
1-(4-methoxy-3,5-dimethylphenyl)-N,3,3-trimethylbutane-1,4-diamine
CID 116950143
1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 116961995
3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol
CID 116831365
2-(4-methoxy-3,5-dimethylphenyl)-N-methylpropan-1-amine
CID 83833912
N,N'-dimethyl-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine
CID 116948624
2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol
CID 116830729
1-(4-methoxy-3,5-dimethylphenyl)-N,2,2-trimethylbutan-1-amine
CID 83056918
1-cyclopropyl-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 83057729

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol?
The IUPAC name of 3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol (CID 116831472) is 3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol.
What is the SMILES notation for 3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol?
The canonical SMILES for 3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol is CNC(CCS)c1cc(C)c(OC)c(C)c1.
What is the InChIKey of 3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol?
The InChIKey is UETYUJOTVFIEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-9-7-11(12(14-3)5-6-16)8-10(2)13(9)15-4/h7-8,12,14,16H,5-6H2,1-4H3.
What are the key properties of 3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol?
3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol has a molecular weight of 239.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 116831472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).