(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide

C14H16Cl3N3O2S2 — CID 54591741

IUPAC(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H16Cl3N3O2S2/c15-14(16,17)12(19-13(23)20-5-7-22-8-6-20)18-11(21)4-3-10-2-1-9-24-10/h1-4,9,12H,5-8H2,(H,18,21)(H,19,23)/b4-3+
InChIKeyHPVQPVZBAGIBAW-ONEGZZNKSA-N
MW428.79 g/mol
LogP2.78
Rot. Bonds4

About (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide

(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide (PubChem CID 54591741) has the molecular formula C14H16Cl3N3O2S2 and a molecular weight of 428.79 g/mol. Its IUPAC name is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide
PubChem CID54591741
Molecular FormulaC14H16Cl3N3O2S2
Molecular Weight428.79 g/mol
Exact Mass426.97
IUPAC Name(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H16Cl3N3O2S2/c15-14(16,17)12(19-13(23)20-5-7-22-8-6-20)18-11(21)4-3-10-2-1-9-24-10/h1-4,9,12H,5-8H2,(H,18,21)(H,19,23)/b4-3+
InChIKeyHPVQPVZBAGIBAW-ONEGZZNKSA-N
XLogP2.78
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.79
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[3-(4-morpholinyl)propyl]-3-(2-thienyl)acrylamide
CID 1769858
(2E)-N-(morpholin-4-ylcarbonothioyl)-3-(thiophen-2-yl)prop-2-enamide
CID 1389358
N-[(1S)-2,2,2-trichloro-1-morpholin-4-ylethyl]thiophene-2-carboxamide
CID 821607
ethyl 4-{[(2E)-3-(thiophen-2-yl)prop-2-enoyl]carbamothioyl}piperazine-1-carboxylate
CID 1114509
(E)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide
CID 784837
N-(2,2,2-trichloro-1-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 3104234
N-(morpholine-4-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 738455
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 54591667
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide
CID 54591738
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-[(4-methylpiperazine-1-carbothioyl)amino]ethyl]prop-2-enamide
CID 54591742
3-thiophen-2-yl-N-[2,2,2-trichloro-1-(propan-2-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 76156073
3-thiophen-2-yl-N-[2,2,2-trichloro-1-(3-propan-2-yloxypropylcarbamothioylamino)ethyl]prop-2-enamide
CID 76156092

Frequently Asked Questions

What is the IUPAC name of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide (CID 54591741) is (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide is O=C(/C=C/c1cccs1)NC(NC(=S)N1CCOCC1)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide?
The InChIKey is HPVQPVZBAGIBAW-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16Cl3N3O2S2/c15-14(16,17)12(19-13(23)20-5-7-22-8-6-20)18-11(21)4-3-10-2-1-9-24-10/h1-4,9,12H,5-8H2,(H,18,21)(H,19,23)/b4-3+.
What are the key properties of (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide?
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide has a molecular weight of 428.79 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 54591741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).