ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate

C17H22N2O3S — CID 17231025

IUPACethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C17H22N2O3S/c1-3-22-16(21)13-7-9-19(10-8-13)17(23)18-15(20)14-6-4-5-12(2)11-14/h4-6,11,13H,3,7-10H2,1-2H3,(H,18,20,23)
InChIKeyMRSIROYEOBQTPR-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.28
Rot. Bonds3

About ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate

ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate (PubChem CID 17231025) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
PubChem CID17231025
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C17H22N2O3S/c1-3-22-16(21)13-7-9-19(10-8-13)17(23)18-15(20)14-6-4-5-12(2)11-14/h4-6,11,13H,3,7-10H2,1-2H3,(H,18,20,23)
InChIKeyMRSIROYEOBQTPR-UHFFFAOYSA-N
XLogP2.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231101
ethyl 1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231029
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062
ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231059
ethyl 1-[(4-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231099
ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231092
ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231078
ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157641
ethyl 1-(propanoylcarbamothioyl)piperidine-4-carboxylate
CID 91687186
ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231052
ethyl (3S)-1-[3-[(3-methylbenzoyl)amino]propanoyl]piperidine-3-carboxylate
CID 30283843
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide
CID 4945664

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate (CID 17231025) is ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)NC(=O)c2cccc(C)c2)CC1.
What is the InChIKey of ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate?
The InChIKey is MRSIROYEOBQTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-3-22-16(21)13-7-9-19(10-8-13)17(23)18-15(20)14-6-4-5-12(2)11-14/h4-6,11,13H,3,7-10H2,1-2H3,(H,18,20,23).
What are the key properties of ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 17231025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).