3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol

C12H19NO2S — CID 116831267

IUPAC3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol
SMILESCOc1cc(C)c(C(N)CCS)cc1OC
InChIInChI=1S/C12H19NO2S/c1-8-6-11(14-2)12(15-3)7-9(8)10(13)4-5-16/h6-7,10,16H,4-5,13H2,1-3H3
InChIKeyIJUGJJZVQIAETE-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.33
Rot. Bonds5

About 3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol

3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol (PubChem CID 116831267) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol
PubChem CID116831267
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol
SMILESCOc1cc(C)c(C(N)CCS)cc1OC
InChIInChI=1S/C12H19NO2S/c1-8-6-11(14-2)12(15-3)7-9(8)10(13)4-5-16/h6-7,10,16H,4-5,13H2,1-3H3
InChIKeyIJUGJJZVQIAETE-UHFFFAOYSA-N
XLogP2.33
TPSA44.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 116850956
1-(4,5-dimethoxy-2-methylphenyl)-N'-ethylethane-1,2-diamine
CID 116934918
amino-(2-methoxy-4,5-dimethylphenyl)methanethiol
CID 116939456
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)pentane-1,4-diamine
CID 116934324
3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol
CID 116831240
3-amino-3-(5-fluoro-4-methoxy-2-methylphenyl)propan-1-ol
CID 84782788
3-amino-3-(4,5-dimethoxy-2-methylphenyl)-N-methylpropanehydrazide
CID 116849248
3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol
CID 116831304
3-amino-3-(4-methoxy-2,5-dimethylphenyl)propanamide
CID 116850930
2-amino-2-(2-methoxy-4,5-dimethylphenyl)ethanol
CID 77129776
1-(4-methoxy-2,5-dimethylphenyl)-3-pyridin-2-ylpropan-1-amine
CID 105179118
(1R)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 59272895

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol?
The IUPAC name of 3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol (CID 116831267) is 3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol.
What is the SMILES notation for 3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol?
The canonical SMILES for 3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol is COc1cc(C)c(C(N)CCS)cc1OC.
What is the InChIKey of 3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol?
The InChIKey is IJUGJJZVQIAETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-8-6-11(14-2)12(15-3)7-9(8)10(13)4-5-16/h6-7,10,16H,4-5,13H2,1-3H3.
What are the key properties of 3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol?
3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol has a molecular weight of 241.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4,5-dimethoxy-2-methylphenyl)propane-1-thiol is sourced from PubChem (CID 116831267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).