ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate

C17H25N3O2S — CID 2468648

IUPACethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccccc2C(C)C)CC1
InChIInChI=1S/C17H25N3O2S/c1-4-22-17(21)20-11-9-19(10-12-20)16(23)18-15-8-6-5-7-14(15)13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H,18,23)
InChIKeyGLVYBESKBNVJPG-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.28
Rot. Bonds3

About ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate

ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate (PubChem CID 2468648) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate
PubChem CID2468648
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Nameethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccccc2C(C)C)CC1
InChIInChI=1S/C17H25N3O2S/c1-4-22-17(21)20-11-9-19(10-12-20)16(23)18-15-8-6-5-7-14(15)13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H,18,23)
InChIKeyGLVYBESKBNVJPG-UHFFFAOYSA-N
XLogP3.28
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate (CID 2468648) is ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)Nc2ccccc2C(C)C)CC1.
What is the InChIKey of ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate?
The InChIKey is GLVYBESKBNVJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-4-22-17(21)20-11-9-19(10-12-20)16(23)18-15-8-6-5-7-14(15)13(2)3/h5-8,13H,4,9-12H2,1-3H3,(H,18,23).
What are the key properties of ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 2468648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).