methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate

C13H17F3N2OS — CID 70670169

IUPACmethyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cc(OCCN(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2OS/c1-18(2)4-5-19-11-7-9(12(17)20-3)6-10(8-11)13(14,15)16/h6-8,17H,4-5H2,1-3H3/b17-12-
InChIKeyPXPGFQZAMRCOBI-ATVHPVEESA-N
MW306.35 g/mol
LogP3.33
Rot. Bonds5

About methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate

methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate (PubChem CID 70670169) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate
PubChem CID70670169
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Namemethyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate
SMILES[H]/N=C(\SC)c1cc(OCCN(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2OS/c1-18(2)4-5-19-11-7-9(12(17)20-3)6-10(8-11)13(14,15)16/h6-8,17H,4-5H2,1-3H3/b17-12-
InChIKeyPXPGFQZAMRCOBI-ATVHPVEESA-N
XLogP3.33
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine
CID 58563461
Methyl 3-propan-2-yloxy-5-(trifluoromethyl)benzenecarboximidothioate
CID 66996486
Methyl 3-methoxy-5-(trifluoromethyl)benzenecarboximidothioate
CID 70670200
(2R)-2-fluoro-3-[3-methyl-5-(methylsulfanylmethyl)phenoxy]propan-1-amine
CID 118527439
3-[2-(Dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarbothioamide;ethane
CID 144248261
N,N-dimethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine;ethane
CID 144348257
Methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate
CID 148810086
N-ethyl-2-[3-methyl-5-(trifluoromethyl)phenoxy]ethanamine
CID 162582212
methyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate
CID 173472118
methyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate
CID 173472129
N-[2-(3,5-dimethylphenoxy)ethyl]-2,2,2-trifluoroethanamine
CID 55024419
2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 116615483

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate?
The IUPAC name of methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate (CID 70670169) is methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate.
What is the SMILES notation for methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate?
The canonical SMILES for methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate is [H]/N=C(\SC)c1cc(OCCN(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate?
The InChIKey is PXPGFQZAMRCOBI-ATVHPVEESA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-18(2)4-5-19-11-7-9(12(17)20-3)6-10(8-11)13(14,15)16/h6-8,17H,4-5H2,1-3H3/b17-12-.
What are the key properties of methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate?
methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate has a molecular weight of 306.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)benzenecarboximidothioate is sourced from PubChem (CID 70670169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).