ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate

C15H19N3O3S2 — CID 1114509

IUPACethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C15H19N3O3S2/c1-2-21-15(20)18-9-7-17(8-10-18)14(22)16-13(19)6-5-12-4-3-11-23-12/h3-6,11H,2,7-10H2,1H3,(H,16,19,22)/b6-5+
InChIKeyRBYNAKKKNJXCBW-AATRIKPKSA-N
MW353.47 g/mol
LogP1.94
Rot. Bonds3

About ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate

ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate (PubChem CID 1114509) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate
PubChem CID1114509
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC Nameethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C15H19N3O3S2/c1-2-21-15(20)18-9-7-17(8-10-18)14(22)16-13(19)6-5-12-4-3-11-23-12/h3-6,11H,2,7-10H2,1H3,(H,16,19,22)/b6-5+
InChIKeyRBYNAKKKNJXCBW-AATRIKPKSA-N
XLogP1.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 934100
(E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 2084095
(5Z)-1-ethyl-2-sulfanylidene-5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-4,6-dione
CID 145959390
(2E)-N-(piperidylthioxomethyl)-3-(2-thienyl)prop-2-enamide
CID 738458
(2E)-N-(morpholin-4-ylcarbonothioyl)-3-(thiophen-2-yl)prop-2-enamide
CID 1389358
(E)-ethyl 4-(3-(thiophen-2-yl)acryloyl)piperazine-1-carboxylate
CID 5796457
Ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate
CID 778910
(E)-N-(2-morpholin-4-ylethyl)-3-thiophen-2-ylprop-2-enamide
CID 784837
N-(morpholine-4-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 738455
N-(piperidine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 738457
3-[(4-Methylpiperazinyl)methyl]-5-(2-thienylmethylene)-1,3-thiazolidine-2,4-di one
CID 16648494
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(morpholine-4-carbothioylamino)ethyl]prop-2-enamide
CID 54591741

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate (CID 1114509) is ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1.
What is the InChIKey of ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate?
The InChIKey is RBYNAKKKNJXCBW-AATRIKPKSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-2-21-15(20)18-9-7-17(8-10-18)14(22)16-13(19)6-5-12-4-3-11-23-12/h3-6,11H,2,7-10H2,1H3,(H,16,19,22)/b6-5+.
What are the key properties of ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate has a molecular weight of 353.47 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 1114509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).