2-(aminomethylsulfanyl)-4,5-dimethoxyaniline

C9H14N2O2S — CID 145180994

IUPAC2-(aminomethylsulfanyl)-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(SCN)cc1OC
InChIInChI=1S/C9H14N2O2S/c1-12-7-3-6(11)9(14-5-10)4-8(7)13-2/h3-4H,5,10-11H2,1-2H3
InChIKeyBKODGOFJXWMAQD-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.29
Rot. Bonds4

About 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline

2-(aminomethylsulfanyl)-4,5-dimethoxyaniline (PubChem CID 145180994) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-(aminomethylsulfanyl)-4,5-dimethoxyaniline
PubChem CID145180994
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-(aminomethylsulfanyl)-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(SCN)cc1OC
InChIInChI=1S/C9H14N2O2S/c1-12-7-3-6(11)9(14-5-10)4-8(7)13-2/h3-4H,5,10-11H2,1-2H3
InChIKeyBKODGOFJXWMAQD-UHFFFAOYSA-N
XLogP1.29
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-4,5-dimethoxyaniline
CID 12694267
2-tert-butylsulfanyl-4,5-dimethoxyaniline
CID 83008107
CID 134890786
CID 134890786
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,5-dimethoxyaniline
CID 83008590
2-(aminomethylsulfanyl)-4,5-dimethoxyaniline;1-[3-(4-fluorophenyl)sulfanylphenyl]-1-[4-(methylamino)phenoxy]propan-2-one
CID 145180992
2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline
CID 83008111
5-fluoro-2-methoxy-4-propylsulfanylaniline
CID 107260157
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4,5-dimethoxyaniline
CID 83008659
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4,5-dimethoxyaniline
CID 102721644
4-[2-(diethylamino)ethylsulfanyl]-5-fluoro-2-methoxyaniline
CID 107260210
2-bromo-4-(difluoromethoxy)-5-methoxyaniline
CID 68604722
2-(1-aminobutyl)-4,5-dimethoxyaniline
CID 82552842

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline?
The IUPAC name of 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline (CID 145180994) is 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline.
What is the SMILES notation for 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline?
The canonical SMILES for 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline is COc1cc(N)c(SCN)cc1OC.
What is the InChIKey of 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline?
The InChIKey is BKODGOFJXWMAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-12-7-3-6(11)9(14-5-10)4-8(7)13-2/h3-4H,5,10-11H2,1-2H3.
What are the key properties of 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline?
2-(aminomethylsulfanyl)-4,5-dimethoxyaniline has a molecular weight of 214.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylsulfanyl)-4,5-dimethoxyaniline is sourced from PubChem (CID 145180994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).