ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate

C16H19N3O2S — CID 2979797

IUPACethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCCC(C#N)C2)cc1
InChIInChI=1S/C16H19N3O2S/c1-2-21-15(20)13-5-7-14(8-6-13)18-16(22)19-9-3-4-12(10-17)11-19/h5-8,12H,2-4,9,11H2,1H3,(H,18,22)
InChIKeyHDXWFQQVRHLVBA-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.80
Rot. Bonds3

About ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate

ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate (PubChem CID 2979797) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate
PubChem CID2979797
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Nameethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCCC(C#N)C2)cc1
InChIInChI=1S/C16H19N3O2S/c1-2-21-15(20)13-5-7-14(8-6-13)18-16(22)19-9-3-4-12(10-17)11-19/h5-8,12H,2-4,9,11H2,1H3,(H,18,22)
InChIKeyHDXWFQQVRHLVBA-UHFFFAOYSA-N
XLogP2.80
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4122865
ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 1258689
ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 5296823
[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium
CID 4603487
ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 1289838
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3803670
ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate
CID 3430005
ethyl 4-[[2-(3-hydroxypiperidin-1-yl)acetyl]amino]benzoate
CID 18083504
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
ethyl 4-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
CID 50803904

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate (CID 2979797) is ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCCC(C#N)C2)cc1.
What is the InChIKey of ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate?
The InChIKey is HDXWFQQVRHLVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-21-15(20)13-5-7-14(8-6-13)18-16(22)19-9-3-4-12(10-17)11-19/h5-8,12H,2-4,9,11H2,1H3,(H,18,22).
What are the key properties of ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate?
ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate has a molecular weight of 317.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate is sourced from PubChem (CID 2979797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).