ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate

C18H23N3O3S — CID 1028194

IUPACethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)/C=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C18H23N3O3S/c1-3-24-18(23)21-12-10-20(11-13-21)17(25)19-16(22)9-8-15-6-4-14(2)5-7-15/h4-9H,3,10-13H2,1-2H3,(H,19,22,25)/b9-8+
InChIKeyFPIRLRWJSRFSGZ-CMDGGOBGSA-N
MW361.47 g/mol
LogP2.18
Rot. Bonds3

About ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate

ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate (PubChem CID 1028194) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate
PubChem CID1028194
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)/C=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C18H23N3O3S/c1-3-24-18(23)21-12-10-20(11-13-21)17(25)19-16(22)9-8-15-6-4-14(2)5-7-15/h4-9H,3,10-13H2,1-2H3,(H,19,22,25)/b9-8+
InChIKeyFPIRLRWJSRFSGZ-CMDGGOBGSA-N
XLogP2.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate (CID 1028194) is ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)NC(=O)/C=C/c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate?
The InChIKey is FPIRLRWJSRFSGZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-3-24-18(23)21-12-10-20(11-13-21)17(25)19-16(22)9-8-15-6-4-14(2)5-7-15/h4-9H,3,10-13H2,1-2H3,(H,19,22,25)/b9-8+.
What are the key properties of ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 1028194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).