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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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).