4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid

C11H14N2O2S — CID 173490876

IUPAC4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESCCC(=CN)/C(=N\C)c1csc(C(=O)O)c1
InChIInChI=1S/C11H14N2O2S/c1-3-7(5-12)10(13-2)8-4-9(11(14)15)16-6-8/h4-6H,3,12H2,1-2H3,(H,14,15)/b7-5?,13-10+
InChIKeyHKGNUDDIQUBWAC-FIVSRANKSA-N
MW238.31 g/mol
LogP2.12
Rot. Bonds4

About 4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid

4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid (PubChem CID 173490876) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid
PubChem CID173490876
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESCCC(=CN)/C(=N\C)c1csc(C(=O)O)c1
InChIInChI=1S/C11H14N2O2S/c1-3-7(5-12)10(13-2)8-4-9(11(14)15)16-6-8/h4-6H,3,12H2,1-2H3,(H,14,15)/b7-5?,13-10+
InChIKeyHKGNUDDIQUBWAC-FIVSRANKSA-N
XLogP2.12
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid (CID 173490876) is 4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid is CCC(=CN)/C(=N\C)c1csc(C(=O)O)c1.
What is the InChIKey of 4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The InChIKey is HKGNUDDIQUBWAC-FIVSRANKSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-3-7(5-12)10(13-2)8-4-9(11(14)15)16-6-8/h4-6H,3,12H2,1-2H3,(H,14,15)/b7-5?,13-10+.
What are the key properties of 4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid?
4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-(1-aminobut-1-en-2-yl)-N-methylcarbonimidoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 173490876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).