ethyl 2-(piperidine-1-carbothioylamino)benzoate

C15H20N2O2S — CID 12005435

IUPACethyl 2-(piperidine-1-carbothioylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)N1CCCCC1
InChIInChI=1S/C15H20N2O2S/c1-2-19-14(18)12-8-4-5-9-13(12)16-15(20)17-10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,16,20)
InChIKeyBXTSVCCJBLVALF-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.05
Rot. Bonds3

About ethyl 2-(piperidine-1-carbothioylamino)benzoate

ethyl 2-(piperidine-1-carbothioylamino)benzoate (PubChem CID 12005435) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl 2-(piperidine-1-carbothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-(piperidine-1-carbothioylamino)benzoate
PubChem CID12005435
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Nameethyl 2-(piperidine-1-carbothioylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)N1CCCCC1
InChIInChI=1S/C15H20N2O2S/c1-2-19-14(18)12-8-4-5-9-13(12)16-15(20)17-10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,16,20)
InChIKeyBXTSVCCJBLVALF-UHFFFAOYSA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 2134491
ethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109140775
ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate
CID 3854553
ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
CID 170842399
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate
CID 109090798
methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate
CID 5172979
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
ethyl 2-[(2-piperidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109250266
ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4938077

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(piperidine-1-carbothioylamino)benzoate?
The IUPAC name of ethyl 2-(piperidine-1-carbothioylamino)benzoate (CID 12005435) is ethyl 2-(piperidine-1-carbothioylamino)benzoate.
What is the SMILES notation for ethyl 2-(piperidine-1-carbothioylamino)benzoate?
The canonical SMILES for ethyl 2-(piperidine-1-carbothioylamino)benzoate is CCOC(=O)c1ccccc1NC(=S)N1CCCCC1.
What is the InChIKey of ethyl 2-(piperidine-1-carbothioylamino)benzoate?
The InChIKey is BXTSVCCJBLVALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-2-19-14(18)12-8-4-5-9-13(12)16-15(20)17-10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,16,20).
What are the key properties of ethyl 2-(piperidine-1-carbothioylamino)benzoate?
ethyl 2-(piperidine-1-carbothioylamino)benzoate has a molecular weight of 292.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(piperidine-1-carbothioylamino)benzoate is sourced from PubChem (CID 12005435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).