(E)-N-(morpholine-4-carbothioyl)but-2-enamide

C9H14N2O2S — CID 13494821

IUPAC(E)-N-(morpholine-4-carbothioyl)but-2-enamide
SMILESC/C=C/C(=O)NC(=S)N1CCOCC1
InChIInChI=1S/C9H14N2O2S/c1-2-3-8(12)10-9(14)11-4-6-13-7-5-11/h2-3H,4-7H2,1H3,(H,10,12,14)/b3-2+
InChIKeyOWQOGHLHBPPJFD-NSCUHMNNSA-N
MW214.29 g/mol
LogP0.30
Rot. Bonds1

About (E)-N-(morpholine-4-carbothioyl)but-2-enamide

(E)-N-(morpholine-4-carbothioyl)but-2-enamide (PubChem CID 13494821) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is (E)-N-(morpholine-4-carbothioyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(morpholine-4-carbothioyl)but-2-enamide
PubChem CID13494821
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name(E)-N-(morpholine-4-carbothioyl)but-2-enamide
SMILESC/C=C/C(=O)NC(=S)N1CCOCC1
InChIInChI=1S/C9H14N2O2S/c1-2-3-8(12)10-9(14)11-4-6-13-7-5-11/h2-3H,4-7H2,1H3,(H,10,12,14)/b3-2+
InChIKeyOWQOGHLHBPPJFD-NSCUHMNNSA-N
XLogP0.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-but-2-enoylaziridine-1-carboxamide
CID 175035959
(E)-3-(furan-2-yl)-N-(morpholine-4-carbothioyl)prop-2-enamide
CID 2054544
2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide
CID 27236176
ethane;(E)-1-morpholin-4-ylbut-2-en-1-one
CID 143019024
tert-butyl N-(morpholine-4-carbothioyl)carbamate
CID 24894287
methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate
CID 5368045
N-(2-methyl-2-morpholin-4-ylpropyl)but-2-enamide
CID 78907145
(E)-1-morpholin-4-ylpent-3-en-2-one
CID 146386174
4-morpholin-4-yl-4-sulfanylidenebutan-2-one
CID 126484570
4-tert-butyl-N-(morpholine-4-carbothioyl)benzamide
CID 2732832
N-(trimethylsilylmethyl)morpholine-4-carbothioamide
CID 15305442
N-(morpholine-4-carbothioyl)adamantane-1-carboxamide
CID 2830735

Frequently Asked Questions

What is the IUPAC name of (E)-N-(morpholine-4-carbothioyl)but-2-enamide?
The IUPAC name of (E)-N-(morpholine-4-carbothioyl)but-2-enamide (CID 13494821) is (E)-N-(morpholine-4-carbothioyl)but-2-enamide.
What is the SMILES notation for (E)-N-(morpholine-4-carbothioyl)but-2-enamide?
The canonical SMILES for (E)-N-(morpholine-4-carbothioyl)but-2-enamide is C/C=C/C(=O)NC(=S)N1CCOCC1.
What is the InChIKey of (E)-N-(morpholine-4-carbothioyl)but-2-enamide?
The InChIKey is OWQOGHLHBPPJFD-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-2-3-8(12)10-9(14)11-4-6-13-7-5-11/h2-3H,4-7H2,1H3,(H,10,12,14)/b3-2+.
What are the key properties of (E)-N-(morpholine-4-carbothioyl)but-2-enamide?
(E)-N-(morpholine-4-carbothioyl)but-2-enamide has a molecular weight of 214.29 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(morpholine-4-carbothioyl)but-2-enamide is sourced from PubChem (CID 13494821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).