3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal

C15H15NO2S — CID 89147033

IUPAC3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal
SMILESNCC(=S)c1ccc(-c2ccc(CCC=O)o2)cc1
InChIInChI=1S/C15H15NO2S/c16-10-15(19)12-5-3-11(4-6-12)14-8-7-13(18-14)2-1-9-17/h3-9H,1-2,10,16H2
InChIKeyPMGQXWZWNFPSFX-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.75
Rot. Bonds6

About 3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal

3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal (PubChem CID 89147033) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal.

Molecular Properties

Compound Name3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal
PubChem CID89147033
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal
SMILESNCC(=S)c1ccc(-c2ccc(CCC=O)o2)cc1
InChIInChI=1S/C15H15NO2S/c16-10-15(19)12-5-3-11(4-6-12)14-8-7-13(18-14)2-1-9-17/h3-9H,1-2,10,16H2
InChIKeyPMGQXWZWNFPSFX-UHFFFAOYSA-N
XLogP2.75
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3-oxopropyl)furan-2-yl]benzonitrile
CID 89147049
3-[5-(1-hydroxy-2H-isoindol-5-yl)furan-2-yl]propanal
CID 91190517
4-(5-formylfuran-2-yl)benzenecarbothioamide
CID 169331842
5-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde
CID 169334900
2-cyclopenta[b]pyran-2-ylethanamine
CID 57356023
2-(5-phenylfuran-2-yl)acetaldehyde
CID 101495909
3-[5-(4-chlorophenyl)furan-2-yl]propan-1-ol
CID 170887546
3-[5-(4-bromophenyl)furan-2-yl]propan-1-amine
CID 170878277
4-[4-[5-(aminomethyl)furan-2-yl]phenyl]benzenecarboximidamide
CID 143041341
3-[5-(4-bromophenyl)furan-2-yl]propanoic acid
CID 3244890
3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanamide
CID 154324455
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal?
The IUPAC name of 3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal (CID 89147033) is 3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal.
What is the SMILES notation for 3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal?
The canonical SMILES for 3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal is NCC(=S)c1ccc(-c2ccc(CCC=O)o2)cc1.
What is the InChIKey of 3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal?
The InChIKey is PMGQXWZWNFPSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c16-10-15(19)12-5-3-11(4-6-12)14-8-7-13(18-14)2-1-9-17/h3-9H,1-2,10,16H2.
What are the key properties of 3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal?
3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal has a molecular weight of 273.36 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2-aminoethanethioyl)phenyl]furan-2-yl]propanal is sourced from PubChem (CID 89147033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).