2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial

C5H8N2S — CID 18785150

IUPAC2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial
SMILESS=CCC1=NCCN1
InChIInChI=1S/C5H8N2S/c8-4-1-5-6-2-3-7-5/h4H,1-3H2,(H,6,7)
InChIKeyQZAHZWGSWZFADY-UHFFFAOYSA-N
MW128.20 g/mol
LogP0.38
Rot. Bonds2

About 2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial

2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial (PubChem CID 18785150) has the molecular formula C5H8N2S and a molecular weight of 128.20 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial
PubChem CID18785150
Molecular FormulaC5H8N2S
Molecular Weight128.20 g/mol
Exact Mass128.04
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial
SMILESS=CCC1=NCCN1
InChIInChI=1S/C5H8N2S/c8-4-1-5-6-2-3-7-5/h4H,1-3H2,(H,6,7)
InChIKeyQZAHZWGSWZFADY-UHFFFAOYSA-N
XLogP0.38
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial (CID 18785150) is 2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial is S=CCC1=NCCN1.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial?
The InChIKey is QZAHZWGSWZFADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S/c8-4-1-5-6-2-3-7-5/h4H,1-3H2,(H,6,7).
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial?
2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial has a molecular weight of 128.20 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-yl)ethanethial is sourced from PubChem (CID 18785150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).