ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate

C15H21N3O4S2 — CID 1213439

IUPACethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C15H21N3O4S2/c1-2-22-14(19)11-7-9-18(10-8-11)15(23)17-12-3-5-13(6-4-12)24(16,20)21/h3-6,11H,2,7-10H2,1H3,(H,17,23)(H2,16,20,21)
InChIKeyQYNAEJIBGNVQPL-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.31
Rot. Bonds4

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

ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate (PubChem CID 1213439) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
PubChem CID1213439
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Nameethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C15H21N3O4S2/c1-2-22-14(19)11-7-9-18(10-8-11)15(23)17-12-3-5-13(6-4-12)24(16,20)21/h3-6,11H,2,7-10H2,1H3,(H,17,23)(H2,16,20,21)
InChIKeyQYNAEJIBGNVQPL-UHFFFAOYSA-N
XLogP1.31
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 1289838
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2946996
4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 3261166
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-4-carboxylate
CID 24588628
N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 19653686
ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831022
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-3-carboxylate
CID 24588712
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 1258689
ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate
CID 135466781

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate (CID 1213439) is ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate?
The InChIKey is QYNAEJIBGNVQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-2-22-14(19)11-7-9-18(10-8-11)15(23)17-12-3-5-13(6-4-12)24(16,20)21/h3-6,11H,2,7-10H2,1H3,(H,17,23)(H2,16,20,21).
What are the key properties of ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 1213439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).