2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene

C17H20N2O4S — CID 159333940

IUPAC2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene
SMILESCOc1cccc(OC)c1N.COc1cccc(OC)c1N=C=S
InChIInChI=1S/C9H9NO2S.C8H11NO2/c1-11-7-4-3-5-8(12-2)9(7)10-6-13;1-10-6-4-3-5-7(11-2)8(6)9/h3-5H,1-2H3;3-5H,9H2,1-2H3
InChIKeyLFHDEUFJGYZWED-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.72
Rot. Bonds5

About 2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene

2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene (PubChem CID 159333940) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene.

Molecular Properties

Compound Name2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene
PubChem CID159333940
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene
SMILESCOc1cccc(OC)c1N.COc1cccc(OC)c1N=C=S
InChIInChI=1S/C9H9NO2S.C8H11NO2/c1-11-7-4-3-5-8(12-2)9(7)10-6-13;1-10-6-4-3-5-7(11-2)8(6)9/h3-5H,1-2H3;3-5H,9H2,1-2H3
InChIKeyLFHDEUFJGYZWED-UHFFFAOYSA-N
XLogP3.72
TPSA75.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxyaniline;ethane
CID 145233133
N'-(2,6-dimethoxyphenyl)methanediimine
CID 150583990
methanol;3-methoxybenzene-1,2-diamine
CID 174908169
3-methoxy-2-nitrosoaniline;hydrochloride
CID 90401727
2-(2-bromoethynyl)-6-methoxyaniline
CID 143581965
2-methoxy-6-prop-1-ynylaniline
CID 141410918
2-methoxyaniline;dihydrochloride
CID 69020746
2-methoxy-6-quinolin-5-yloxyaniline
CID 103043894
2,7-dimethoxynaphthalene-1,8-diamine
CID 12868710
2-methoxyaniline;titanium;trihydrochloride
CID 174872226
N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide
CID 126561432
2-(2-aminoethoxymethyl)-6-methoxyaniline
CID 155114674

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene?
The IUPAC name of 2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene (CID 159333940) is 2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene.
What is the SMILES notation for 2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene?
The canonical SMILES for 2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene is COc1cccc(OC)c1N.COc1cccc(OC)c1N=C=S.
What is the InChIKey of 2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene?
The InChIKey is LFHDEUFJGYZWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S.C8H11NO2/c1-11-7-4-3-5-8(12-2)9(7)10-6-13;1-10-6-4-3-5-7(11-2)8(6)9/h3-5H,1-2H3;3-5H,9H2,1-2H3.
What are the key properties of 2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene?
2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene has a molecular weight of 348.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxyaniline;2-isothiocyanato-1,3-dimethoxybenzene is sourced from PubChem (CID 159333940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).