3-(dimethylamino)prop-2-enethial

C5H9NS — CID 78200779

IUPAC3-(dimethylamino)prop-2-enethial
SMILESCN(C)C=CC=S
InChIInChI=1S/C5H9NS/c1-6(2)4-3-5-7/h3-5H,1-2H3
InChIKeyMSDSZMNLXAUERX-UHFFFAOYSA-N
MW115.20 g/mol
LogP1.06
Rot. Bonds2

About 3-(dimethylamino)prop-2-enethial

3-(dimethylamino)prop-2-enethial (PubChem CID 78200779) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 3-(dimethylamino)prop-2-enethial.

Molecular Properties

Compound Name3-(dimethylamino)prop-2-enethial
PubChem CID78200779
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name3-(dimethylamino)prop-2-enethial
SMILESCN(C)C=CC=S
InChIInChI=1S/C5H9NS/c1-6(2)4-3-5-7/h3-5H,1-2H3
InChIKeyMSDSZMNLXAUERX-UHFFFAOYSA-N
XLogP1.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)prop-2-enethial?
The IUPAC name of 3-(dimethylamino)prop-2-enethial (CID 78200779) is 3-(dimethylamino)prop-2-enethial.
What is the SMILES notation for 3-(dimethylamino)prop-2-enethial?
The canonical SMILES for 3-(dimethylamino)prop-2-enethial is CN(C)C=CC=S.
What is the InChIKey of 3-(dimethylamino)prop-2-enethial?
The InChIKey is MSDSZMNLXAUERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-6(2)4-3-5-7/h3-5H,1-2H3.
What are the key properties of 3-(dimethylamino)prop-2-enethial?
3-(dimethylamino)prop-2-enethial has a molecular weight of 115.20 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)prop-2-enethial is sourced from PubChem (CID 78200779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).