[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol

C12H19NOS — CID 115228065

IUPAC[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol
SMILESCOc1cc(C)c(C)cc1CN(C)CS
InChIInChI=1S/C12H19NOS/c1-9-5-11(7-13(3)8-15)12(14-4)6-10(9)2/h5-6,15H,7-8H2,1-4H3
InChIKeyLVFHDJMUEIYDQO-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.63
Rot. Bonds4

About [(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol

[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol (PubChem CID 115228065) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is [(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol.

Molecular Properties

Compound Name[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol
PubChem CID115228065
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol
SMILESCOc1cc(C)c(C)cc1CN(C)CS
InChIInChI=1S/C12H19NOS/c1-9-5-11(7-13(3)8-15)12(14-4)6-10(9)2/h5-6,15H,7-8H2,1-4H3
InChIKeyLVFHDJMUEIYDQO-UHFFFAOYSA-N
XLogP2.63
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(5-ethyl-2-methoxyphenyl)methyl-methylamino]methanethiol
CID 115228081
[(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol
CID 115228148
1-N-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-N-methylbutane-1,3-diamine
CID 115199401
N-[(2-methoxy-4,5-dimethylphenyl)methyl]-N-methyl-3-sulfanylpropanamide
CID 115167934
4-[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231797
1-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-methylurea
CID 115168360
N-ethyl-N'-[(4-methoxy-2,5-dimethylphenyl)methyl]-N'-methylethane-1,2-diamine
CID 115205904
[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol
CID 115228412
1-(5-chloro-2-methoxy-4-methylphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260949
[(2,5-dimethylphenyl)methyl-methylamino]methanethiol
CID 115228030
(2-methoxy-N,4,5-trimethylanilino)methanethiol
CID 115227745
[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methanol
CID 115229170

Frequently Asked Questions

What is the IUPAC name of [(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol?
The IUPAC name of [(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol (CID 115228065) is [(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol.
What is the SMILES notation for [(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol?
The canonical SMILES for [(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol is COc1cc(C)c(C)cc1CN(C)CS.
What is the InChIKey of [(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol?
The InChIKey is LVFHDJMUEIYDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9-5-11(7-13(3)8-15)12(14-4)6-10(9)2/h5-6,15H,7-8H2,1-4H3.
What are the key properties of [(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol?
[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol has a molecular weight of 225.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol is sourced from PubChem (CID 115228065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).