ethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate

C17H26N8O3S — CID 11517424

IUPACethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cncc(/C(N)=N\NC(=S)N3CCOCC3)n2)CC1
InChIInChI=1S/C17H26N8O3S/c1-2-28-17(26)25-5-3-23(4-6-25)14-12-19-11-13(20-14)15(18)21-22-16(29)24-7-9-27-10-8-24/h11-12H,2-10H2,1H3,(H2,18,21)(H,22,29)
InChIKeyQTDWVIRBILVNNJ-UHFFFAOYSA-N
MW422.52 g/mol
LogP-0.42
Rot. Bonds4

About ethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate

ethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 11517424) has the molecular formula C17H26N8O3S and a molecular weight of 422.52 g/mol. Its IUPAC name is ethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID11517424
Molecular FormulaC17H26N8O3S
Molecular Weight422.52 g/mol
Exact Mass422.18
IUPAC Nameethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cncc(/C(N)=N\NC(=S)N3CCOCC3)n2)CC1
InChIInChI=1S/C17H26N8O3S/c1-2-28-17(26)25-5-3-23(4-6-25)14-12-19-11-13(20-14)15(18)21-22-16(29)24-7-9-27-10-8-24/h11-12H,2-10H2,1H3,(H2,18,21)(H,22,29)
InChIKeyQTDWVIRBILVNNJ-UHFFFAOYSA-N
XLogP-0.42
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate (CID 11517424) is ethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cncc(/C(N)=N\NC(=S)N3CCOCC3)n2)CC1.
What is the InChIKey of ethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is QTDWVIRBILVNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N8O3S/c1-2-28-17(26)25-5-3-23(4-6-25)14-12-19-11-13(20-14)15(18)21-22-16(29)24-7-9-27-10-8-24/h11-12H,2-10H2,1H3,(H2,18,21)(H,22,29).
What are the key properties of ethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
ethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 422.52 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(E)-N'-(morpholine-4-carbothioylamino)carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 11517424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).