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

C16H20F2N2O3S — CID 3430005

IUPACethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=S)Nc2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C16H20F2N2O3S/c1-2-22-14(21)11-4-3-9-20(10-11)16(24)19-12-5-7-13(8-6-12)23-15(17)18/h5-8,11,15H,2-4,9-10H2,1H3,(H,19,24)
InChIKeyLRIRPRQVZCOOIA-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.26
Rot. Bonds5

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

ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate (PubChem CID 3430005) has the molecular formula C16H20F2N2O3S and a molecular weight of 358.41 g/mol. Its IUPAC name is ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate
PubChem CID3430005
Molecular FormulaC16H20F2N2O3S
Molecular Weight358.41 g/mol
Exact Mass358.12
IUPAC Nameethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=S)Nc2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C16H20F2N2O3S/c1-2-22-14(21)11-4-3-9-20(10-11)16(24)19-12-5-7-13(8-6-12)23-15(17)18/h5-8,11,15H,2-4,9-10H2,1H3,(H,19,24)
InChIKeyLRIRPRQVZCOOIA-UHFFFAOYSA-N
XLogP3.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.26
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

ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 1289838
ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
CID 8669276
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 7943164
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 899552
1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 43076775
(3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide
CID 1257728
ethyl 1-[4-(2-ethylbutanoylamino)benzoyl]piperidine-3-carboxylate
CID 17309221
ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108519415
ethyl 1-[1-(4-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylate
CID 108880611

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate (CID 3430005) is ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=S)Nc2ccc(OC(F)F)cc2)C1.
What is the InChIKey of ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate?
The InChIKey is LRIRPRQVZCOOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3S/c1-2-22-14(21)11-4-3-9-20(10-11)16(24)19-12-5-7-13(8-6-12)23-15(17)18/h5-8,11,15H,2-4,9-10H2,1H3,(H,19,24).
What are the key properties of ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate?
ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate is sourced from PubChem (CID 3430005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).