ethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate

C15H21N5O2S — CID 6509975

IUPACethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)N/N=C(/C)c2ccccn2)CC1
InChIInChI=1S/C15H21N5O2S/c1-3-22-15(21)20-10-8-19(9-11-20)14(23)18-17-12(2)13-6-4-5-7-16-13/h4-7H,3,8-11H2,1-2H3,(H,18,23)/b17-12-
InChIKeyHWXWBQQRUVJVQN-ATVHPVEESA-N
MW335.43 g/mol
LogP1.45
Rot. Bonds3

About ethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate

ethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate (PubChem CID 6509975) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate
PubChem CID6509975
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Nameethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)N/N=C(/C)c2ccccn2)CC1
InChIInChI=1S/C15H21N5O2S/c1-3-22-15(21)20-10-8-19(9-11-20)14(23)18-17-12(2)13-6-4-5-7-16-13/h4-7H,3,8-11H2,1-2H3,(H,18,23)/b17-12-
InChIKeyHWXWBQQRUVJVQN-ATVHPVEESA-N
XLogP1.45
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate (CID 6509975) is ethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)N/N=C(/C)c2ccccn2)CC1.
What is the InChIKey of ethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate?
The InChIKey is HWXWBQQRUVJVQN-ATVHPVEESA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-3-22-15(21)20-10-8-19(9-11-20)14(23)18-17-12(2)13-6-4-5-7-16-13/h4-7H,3,8-11H2,1-2H3,(H,18,23)/b17-12-.
What are the key properties of ethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-1-pyridin-2-ylethylideneamino]carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 6509975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).