(E)-3-(dimethylamino)prop-2-enethial

C5H9NS — CID 638321

IUPAC(E)-3-(dimethylamino)prop-2-enethial
SMILESCN(C)/C=C/C=S
InChIInChI=1S/C5H9NS/c1-6(2)4-3-5-7/h3-5H,1-2H3/b4-3+
InChIKeyMSDSZMNLXAUERX-ONEGZZNKSA-N
MW115.20 g/mol
LogP1.06
Rot. Bonds2

About (E)-3-(dimethylamino)prop-2-enethial

(E)-3-(dimethylamino)prop-2-enethial (PubChem CID 638321) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is (E)-3-(dimethylamino)prop-2-enethial.

Molecular Properties

Compound Name(E)-3-(dimethylamino)prop-2-enethial
PubChem CID638321
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name(E)-3-(dimethylamino)prop-2-enethial
SMILESCN(C)/C=C/C=S
InChIInChI=1S/C5H9NS/c1-6(2)4-3-5-7/h3-5H,1-2H3/b4-3+
InChIKeyMSDSZMNLXAUERX-ONEGZZNKSA-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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Related Compounds

N,N-Dimethyl-3-(methylsulfanyl)prop-1-en-1-amine
CID 71325923
(2-Mercapto-1-propenyl)di(1-propenyl)amine
CID 129763378
(E)-4-(dimethylamino)but-3-ene-2-thione
CID 15179161
2-methyl-5H-1,2-thiazole
CID 14942818
2-ethyl-5H-1,2-thiazole;hydrochloride
CID 19991341
2-ethyl-5H-1,2-thiazole
CID 19991342
2-propyl-5H-1,2-thiazole
CID 19991375
2-methyl-5H-1,2-thiazole;hydrochloride
CID 19991410
(E)-N,N-dimethyl-3-methylsulfanylbut-1-en-1-amine
CID 46185759
N,N-dimethyl-3-methylsulfanylbut-1-en-1-amine
CID 75166264
3-(Dimethylamino)prop-2-enethial
CID 78200779
2-methyl-1-methylidene-5H-1,2-thiazole
CID 87152525

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)prop-2-enethial?
The IUPAC name of (E)-3-(dimethylamino)prop-2-enethial (CID 638321) is (E)-3-(dimethylamino)prop-2-enethial.
What is the SMILES notation for (E)-3-(dimethylamino)prop-2-enethial?
The canonical SMILES for (E)-3-(dimethylamino)prop-2-enethial is CN(C)/C=C/C=S.
What is the InChIKey of (E)-3-(dimethylamino)prop-2-enethial?
The InChIKey is MSDSZMNLXAUERX-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H9NS/c1-6(2)4-3-5-7/h3-5H,1-2H3/b4-3+.
What are the key properties of (E)-3-(dimethylamino)prop-2-enethial?
(E)-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 (E)-3-(dimethylamino)prop-2-enethial is sourced from PubChem (CID 638321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).