3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol

C13H21NOS — CID 115224772

IUPAC3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol
SMILESCOc1cc(C)cc(C)c1N(C)CCCS
InChIInChI=1S/C13H21NOS/c1-10-8-11(2)13(12(9-10)15-4)14(3)6-5-7-16/h8-9,16H,5-7H2,1-4H3
InChIKeyNCGVXHHUPBRLBQ-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.07
Rot. Bonds5

About 3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol

3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol (PubChem CID 115224772) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol.

Molecular Properties

Compound Name3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol
PubChem CID115224772
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol
SMILESCOc1cc(C)cc(C)c1N(C)CCCS
InChIInChI=1S/C13H21NOS/c1-10-8-11(2)13(12(9-10)15-4)14(3)6-5-7-16/h8-9,16H,5-7H2,1-4H3
InChIKeyNCGVXHHUPBRLBQ-UHFFFAOYSA-N
XLogP3.07
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxy-N,4,6-trimethylanilino)butanenitrile
CID 115231605
N-(bromomethyl)-2-methoxy-N,4,6-trimethylaniline
CID 115261763
1-N-(2-methoxy-4,6-dimethylphenyl)-1-N-methylbutane-1,3-diamine
CID 115199192
3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol
CID 115224695
2-[(2-methoxy-N,4,6-trimethylanilino)methyl]-3-methylbutanenitrile
CID 115254389
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-methoxy-N,4,6-trimethylaniline
CID 115244018
1-N-(2,4-dimethoxy-6-methylphenyl)-1-N-methylpentane-1,4-diamine
CID 115203758
3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol
CID 115224713
(2-methoxy-N,4,5-trimethylanilino)methanethiol
CID 115227745
(2-methoxy-4,6-dimethylphenyl)-methylcarbamic acid
CID 115170774
2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
CID 115223827
3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol
CID 115225218

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol?
The IUPAC name of 3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol (CID 115224772) is 3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol.
What is the SMILES notation for 3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol?
The canonical SMILES for 3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol is COc1cc(C)cc(C)c1N(C)CCCS.
What is the InChIKey of 3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol?
The InChIKey is NCGVXHHUPBRLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10-8-11(2)13(12(9-10)15-4)14(3)6-5-7-16/h8-9,16H,5-7H2,1-4H3.
What are the key properties of 3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol?
3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol has a molecular weight of 239.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol is sourced from PubChem (CID 115224772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).