ethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate

C16H21N3O4S — CID 2396775

IUPACethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2cccc(OC)c2)CC1
InChIInChI=1S/C16H21N3O4S/c1-3-23-16(21)19-9-7-18(8-10-19)15(24)17-14(20)12-5-4-6-13(11-12)22-2/h4-6,11H,3,7-10H2,1-2H3,(H,17,20,24)
InChIKeyYNGXNDURVVKDFV-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.48
Rot. Bonds3

About ethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate

ethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate (PubChem CID 2396775) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate
PubChem CID2396775
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2cccc(OC)c2)CC1
InChIInChI=1S/C16H21N3O4S/c1-3-23-16(21)19-9-7-18(8-10-19)15(24)17-14(20)12-5-4-6-13(11-12)22-2/h4-6,11H,3,7-10H2,1-2H3,(H,17,20,24)
InChIKeyYNGXNDURVVKDFV-UHFFFAOYSA-N
XLogP1.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate (CID 2396775) is ethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)NC(=O)c2cccc(OC)c2)CC1.
What is the InChIKey of ethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate?
The InChIKey is YNGXNDURVVKDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-23-16(21)19-9-7-18(8-10-19)15(24)17-14(20)12-5-4-6-13(11-12)22-2/h4-6,11H,3,7-10H2,1-2H3,(H,17,20,24).
What are the key properties of ethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxybenzoyl)carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 2396775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).