ethane;3-(1-phenylethylimino)propanethial

C15H25NS — CID 90970387

IUPACethane;3-(1-phenylethylimino)propanethial
SMILESCC.CC.CC(/N=C/CC=S)c1ccccc1
InChIInChI=1S/C11H13NS.2C2H6/c1-10(12-8-5-9-13)11-6-3-2-4-7-11;2*1-2/h2-4,6-10H,5H2,1H3;2*1-2H3/b12-8+;;
InChIKeyIMCWCOIQLDBYRX-BPWZRWDXSA-N
MW251.44 g/mol
LogP5.26
Rot. Bonds4

About ethane;3-(1-phenylethylimino)propanethial

ethane;3-(1-phenylethylimino)propanethial (PubChem CID 90970387) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is ethane;3-(1-phenylethylimino)propanethial.

Molecular Properties

Compound Nameethane;3-(1-phenylethylimino)propanethial
PubChem CID90970387
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Nameethane;3-(1-phenylethylimino)propanethial
SMILESCC.CC.CC(/N=C/CC=S)c1ccccc1
InChIInChI=1S/C11H13NS.2C2H6/c1-10(12-8-5-9-13)11-6-3-2-4-7-11;2*1-2/h2-4,6-10H,5H2,1H3;2*1-2H3/b12-8+;;
InChIKeyIMCWCOIQLDBYRX-BPWZRWDXSA-N
XLogP5.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(1-phenylethylimino)propanethial?
The IUPAC name of ethane;3-(1-phenylethylimino)propanethial (CID 90970387) is ethane;3-(1-phenylethylimino)propanethial.
What is the SMILES notation for ethane;3-(1-phenylethylimino)propanethial?
The canonical SMILES for ethane;3-(1-phenylethylimino)propanethial is CC.CC.CC(/N=C/CC=S)c1ccccc1.
What is the InChIKey of ethane;3-(1-phenylethylimino)propanethial?
The InChIKey is IMCWCOIQLDBYRX-BPWZRWDXSA-N. The full InChI is InChI=1S/C11H13NS.2C2H6/c1-10(12-8-5-9-13)11-6-3-2-4-7-11;2*1-2/h2-4,6-10H,5H2,1H3;2*1-2H3/b12-8+;;.
What are the key properties of ethane;3-(1-phenylethylimino)propanethial?
ethane;3-(1-phenylethylimino)propanethial has a molecular weight of 251.44 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(1-phenylethylimino)propanethial is sourced from PubChem (CID 90970387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).