3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane

C13H18N2OS — CID 145106319

IUPAC3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane
SMILESC=C/C=N/C(=N\C)c1sccc1C(C)=O.CC
InChIInChI=1S/C11H12N2OS.C2H6/c1-4-6-13-11(12-3)10-9(8(2)14)5-7-15-10;1-2/h4-7H,1H2,2-3H3;1-2H3/b12-11-,13-6+;
InChIKeyWUNMAPHQIUDACG-PEOMVEOESA-N
MW250.37 g/mol
LogP3.61
Rot. Bonds3

About 3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane

3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane (PubChem CID 145106319) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane.

Molecular Properties

Compound Name3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane
PubChem CID145106319
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane
SMILESC=C/C=N/C(=N\C)c1sccc1C(C)=O.CC
InChIInChI=1S/C11H12N2OS.C2H6/c1-4-6-13-11(12-3)10-9(8(2)14)5-7-15-10;1-2/h4-7H,1H2,2-3H3;1-2H3/b12-11-,13-6+;
InChIKeyWUNMAPHQIUDACG-PEOMVEOESA-N
XLogP3.61
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2-acetylthiophen-3-yl)ethanone
CID 69091147
3-acetylthiophene-2-carboxylic acid
CID 818927
1-(2-aminothiophen-3-yl)ethanone
CID 19908024
methyl 2-acetylthiophene-3-carboxylate
CID 13447179
2-(2-acetylthiophen-3-yl)iminoethanethial
CID 58223226
2-acetylthiophene-3-carbaldehyde
CID 59760330
1-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 83957669
N-(3-ethenylthiophen-2-yl)acetamide
CID 165358616
thiophene-2,3-dicarboxylate
CID 7349646
3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde
CID 173077000
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
1-(3-methylthiophen-2-yl)ethanone;tetrachloromethane
CID 91068809

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane?
The IUPAC name of 3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane (CID 145106319) is 3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane.
What is the SMILES notation for 3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane?
The canonical SMILES for 3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane is C=C/C=N/C(=N\C)c1sccc1C(C)=O.CC.
What is the InChIKey of 3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane?
The InChIKey is WUNMAPHQIUDACG-PEOMVEOESA-N. The full InChI is InChI=1S/C11H12N2OS.C2H6/c1-4-6-13-11(12-3)10-9(8(2)14)5-7-15-10;1-2/h4-7H,1H2,2-3H3;1-2H3/b12-11-,13-6+;.
What are the key properties of 3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane?
3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane has a molecular weight of 250.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N'-methyl-N-prop-2-enylidenethiophene-2-carboximidamide;ethane is sourced from PubChem (CID 145106319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).