3-(dimethylamino)propanethial

C5H11NS — CID 22120397

IUPAC3-(dimethylamino)propanethial
SMILESCN(C)CCC=S
InChIInChI=1S/C5H11NS/c1-6(2)4-3-5-7/h5H,3-4H2,1-2H3
InChIKeyWPKQYYZXPVAZRV-UHFFFAOYSA-N
MW117.22 g/mol
LogP0.94
Rot. Bonds3

About 3-(dimethylamino)propanethial

3-(dimethylamino)propanethial (PubChem CID 22120397) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is 3-(dimethylamino)propanethial.

Molecular Properties

Compound Name3-(dimethylamino)propanethial
PubChem CID22120397
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name3-(dimethylamino)propanethial
SMILESCN(C)CCC=S
InChIInChI=1S/C5H11NS/c1-6(2)4-3-5-7/h5H,3-4H2,1-2H3
InChIKeyWPKQYYZXPVAZRV-UHFFFAOYSA-N
XLogP0.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(dimethylamino)propanethial?
The IUPAC name of 3-(dimethylamino)propanethial (CID 22120397) is 3-(dimethylamino)propanethial.
What is the SMILES notation for 3-(dimethylamino)propanethial?
The canonical SMILES for 3-(dimethylamino)propanethial is CN(C)CCC=S.
What is the InChIKey of 3-(dimethylamino)propanethial?
The InChIKey is WPKQYYZXPVAZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS/c1-6(2)4-3-5-7/h5H,3-4H2,1-2H3.
What are the key properties of 3-(dimethylamino)propanethial?
3-(dimethylamino)propanethial has a molecular weight of 117.22 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propanethial is sourced from PubChem (CID 22120397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).