5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde

C9H11NOS — CID 169463193

IUPAC5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde
SMILESCc1cc(C=O)sc1C=CCN
InChIInChI=1S/C9H11NOS/c1-7-5-8(6-11)12-9(7)3-2-4-10/h2-3,5-6H,4,10H2,1H3
InChIKeyTUNHDGIOQBXKGX-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.84
Rot. Bonds3

About 5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde

5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde (PubChem CID 169463193) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde
PubChem CID169463193
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde
SMILESCc1cc(C=O)sc1C=CCN
InChIInChI=1S/C9H11NOS/c1-7-5-8(6-11)12-9(7)3-2-4-10/h2-3,5-6H,4,10H2,1H3
InChIKeyTUNHDGIOQBXKGX-UHFFFAOYSA-N
XLogP1.84
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde?
The IUPAC name of 5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde (CID 169463193) is 5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde?
The canonical SMILES for 5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde is Cc1cc(C=O)sc1C=CCN.
What is the InChIKey of 5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde?
The InChIKey is TUNHDGIOQBXKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-7-5-8(6-11)12-9(7)3-2-4-10/h2-3,5-6H,4,10H2,1H3.
What are the key properties of 5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde?
5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde has a molecular weight of 181.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 169463193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).