methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate

C12H18N2O2S — CID 112663478

IUPACmethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(C)CCSC)c1
InChIInChI=1S/C12H18N2O2S/c1-14(6-7-17-3)11-8-9(12(15)16-2)4-5-10(11)13/h4-5,8H,6-7,13H2,1-3H3
InChIKeyPOJRQKFPUMXWKX-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.85
Rot. Bonds5

About methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate

methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate (PubChem CID 112663478) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
PubChem CID112663478
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Namemethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(C)CCSC)c1
InChIInChI=1S/C12H18N2O2S/c1-14(6-7-17-3)11-8-9(12(15)16-2)4-5-10(11)13/h4-5,8H,6-7,13H2,1-3H3
InChIKeyPOJRQKFPUMXWKX-UHFFFAOYSA-N
XLogP1.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663470
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzamide
CID 112656815
methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate
CID 82795630
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
CID 82786040
methyl 4-amino-3-(dibutylamino)benzoate
CID 82785041
methyl 4-amino-3-[methyl(thiophen-2-ylmethyl)amino]benzoate
CID 82786031
methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate
CID 82785492
methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate
CID 82784994
ethyl 4-amino-3-[methyl(3-methylbutyl)amino]benzoate
CID 82785472
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate
CID 65488129

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate?
The IUPAC name of methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate (CID 112663478) is methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate is COC(=O)c1ccc(N)c(N(C)CCSC)c1.
What is the InChIKey of methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate?
The InChIKey is POJRQKFPUMXWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-14(6-7-17-3)11-8-9(12(15)16-2)4-5-10(11)13/h4-5,8H,6-7,13H2,1-3H3.
What are the key properties of methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate?
methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate has a molecular weight of 254.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate is sourced from PubChem (CID 112663478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).