ethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate

C13H19N5O3S — CID 778916

IUPACethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2ccnn2C)CC1
InChIInChI=1S/C13H19N5O3S/c1-3-21-13(20)18-8-6-17(7-9-18)12(22)15-11(19)10-4-5-14-16(10)2/h4-5H,3,6-9H2,1-2H3,(H,15,19,22)
InChIKeyXAFAESXGLUSGGI-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.21
Rot. Bonds2

About ethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate

ethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate (PubChem CID 778916) has the molecular formula C13H19N5O3S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate
PubChem CID778916
Molecular FormulaC13H19N5O3S
Molecular Weight325.39 g/mol
Exact Mass325.12
IUPAC Nameethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2ccnn2C)CC1
InChIInChI=1S/C13H19N5O3S/c1-3-21-13(20)18-8-6-17(7-9-18)12(22)15-11(19)10-4-5-14-16(10)2/h4-5H,3,6-9H2,1-2H3,(H,15,19,22)
InChIKeyXAFAESXGLUSGGI-UHFFFAOYSA-N
XLogP0.21
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate (CID 778916) is ethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)NC(=O)c2ccnn2C)CC1.
What is the InChIKey of ethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate?
The InChIKey is XAFAESXGLUSGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3S/c1-3-21-13(20)18-8-6-17(7-9-18)12(22)15-11(19)10-4-5-14-16(10)2/h4-5H,3,6-9H2,1-2H3,(H,15,19,22).
What are the key properties of ethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 778916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).