2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid

C12H15F3N2O4S — CID 135341197

IUPAC2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(OC)c1NC(=S)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O2S.C2HF3O2/c1-13-7-4-3-5-8(14-2)10(7)12-9(15)6-11;3-2(4,5)1(6)7/h3-5H,6,11H2,1-2H3,(H,12,15);(H,6,7)
InChIKeySSBJAMHQNBBWGX-UHFFFAOYSA-N
MW340.32 g/mol
LogP2.04
Rot. Bonds4

About 2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid

2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid (PubChem CID 135341197) has the molecular formula C12H15F3N2O4S and a molecular weight of 340.32 g/mol. Its IUPAC name is 2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid
PubChem CID135341197
Molecular FormulaC12H15F3N2O4S
Molecular Weight340.32 g/mol
Exact Mass340.07
IUPAC Name2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(OC)c1NC(=S)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O2S.C2HF3O2/c1-13-7-4-3-5-8(14-2)10(7)12-9(15)6-11;3-2(4,5)1(6)7/h3-5H,6,11H2,1-2H3,(H,12,15);(H,6,7)
InChIKeySSBJAMHQNBBWGX-UHFFFAOYSA-N
XLogP2.04
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 69456154
N-(2-aminoethyl)-N-[(2,6-dimethoxyphenyl)carbamoyl]acetamide
CID 108868017
1-tert-butyl-3-(2,6-dimethoxyphenyl)urea
CID 108867821
N-(2-bromo-6-methoxyphenyl)-2,2,2-trifluoroacetamide
CID 156877036
2-chloro-N-(2,6-dimethoxyphenyl)acetamide
CID 20570575
1-(2,6-difluorophenyl)-3-(2,6-dimethoxyphenyl)urea
CID 108867921
N-(2,6-dimethoxyphenyl)-5-(trifluoromethyl)furan-2-carboxamide
CID 134541444
N-(2-cyano-6-methoxyphenyl)-2,2,2-trifluoroacetamide
CID 107468131
3-(2-acetamido-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117417062
3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 108867767
1-benzyl-3-(2,6-dimethoxyphenyl)urea
CID 108867833
1-[2-(aminomethyl)-6-methoxyphenyl]-3-phenylurea
CID 107467314

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid (CID 135341197) is 2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid is COc1cccc(OC)c1NC(=S)CN.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid?
The InChIKey is SSBJAMHQNBBWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S.C2HF3O2/c1-13-7-4-3-5-8(14-2)10(7)12-9(15)6-11;3-2(4,5)1(6)7/h3-5H,6,11H2,1-2H3,(H,12,15);(H,6,7).
What are the key properties of 2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid?
2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid has a molecular weight of 340.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,6-dimethoxyphenyl)ethanethioamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135341197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).