(E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide

C14H19N3OS2 — CID 2084095

IUPAC(E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
SMILESCCN1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C14H19N3OS2/c1-2-16-7-9-17(10-8-16)14(19)15-13(18)6-5-12-4-3-11-20-12/h3-6,11H,2,7-10H2,1H3,(H,15,18,19)/b6-5+
InChIKeyYJOLJAAUJCLMME-AATRIKPKSA-N
MW309.46 g/mol
LogP1.80
Rot. Bonds3

About (E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 2084095) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is (E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID2084095
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name(E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
SMILESCCN1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C14H19N3OS2/c1-2-16-7-9-17(10-8-16)14(19)15-13(18)6-5-12-4-3-11-20-12/h3-6,11H,2,7-10H2,1H3,(H,15,18,19)/b6-5+
InChIKeyYJOLJAAUJCLMME-AATRIKPKSA-N
XLogP1.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide (CID 2084095) is (E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide is CCN1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1.
What is the InChIKey of (E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is YJOLJAAUJCLMME-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-2-16-7-9-17(10-8-16)14(19)15-13(18)6-5-12-4-3-11-20-12/h3-6,11H,2,7-10H2,1H3,(H,15,18,19)/b6-5+.
What are the key properties of (E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 309.46 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 2084095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).