ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate

C13H17N3O3S2 — CID 778910

IUPACethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2cccs2)CC1
InChIInChI=1S/C13H17N3O3S2/c1-2-19-13(18)16-7-5-15(6-8-16)12(20)14-11(17)10-4-3-9-21-10/h3-4,9H,2,5-8H2,1H3,(H,14,17,20)
InChIKeyPVTZZDSRAFGBHD-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.54
Rot. Bonds2

About ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate

ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate (PubChem CID 778910) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate
PubChem CID778910
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Nameethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2cccs2)CC1
InChIInChI=1S/C13H17N3O3S2/c1-2-19-13(18)16-7-5-15(6-8-16)12(20)14-11(17)10-4-3-9-21-10/h3-4,9H,2,5-8H2,1H3,(H,14,17,20)
InChIKeyPVTZZDSRAFGBHD-UHFFFAOYSA-N
XLogP1.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide
CID 829315
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidine-5-carbothioyl]thiophene-2-carboxamide
CID 2422324
Ethyl 1-[(2-thienylcarbonylamino)thioxomethyl]piperidine-4-carboxylate
CID 2886575
N-(2-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide
CID 5201242
N-(2-methyl-2-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 25162372
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 40233426
N-(piperidine-1-carbothioyl)thiophene-2-carboxamide
CID 833240
Ethyl 4-{3-(2-thienyl)-2-[(2-thienylcarbonyl)amino]acryloyl}-1-piperazinecarboxylate
CID 1724437
N-[(2-ethyl-1-piperidinyl)-sulfanylidenemethyl]-2-thiophenecarboxamide
CID 2910188
Isopropyl (3-oxo-1-{[(2-thienylcarbonyl)amino]carbonothioyl}-2-piperazinyl)acetate
CID 2989049
ethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 5347324
Thiophene-2-carboxylic acid (4-ethyl-piperazine-1-carbothioyl)-amide
CID 801818

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate (CID 778910) is ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)NC(=O)c2cccs2)CC1.
What is the InChIKey of ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate?
The InChIKey is PVTZZDSRAFGBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-2-19-13(18)16-7-5-15(6-8-16)12(20)14-11(17)10-4-3-9-21-10/h3-4,9H,2,5-8H2,1H3,(H,14,17,20).
What are the key properties of ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate?
ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(thiophene-2-carbonylcarbamothioyl)piperazine-1-carboxylate is sourced from PubChem (CID 778910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).