ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate

C18H24N2O4S — CID 2946996

IUPACethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccc(CC(=O)OC)cc2)CC1
InChIInChI=1S/C18H24N2O4S/c1-3-24-17(22)14-8-10-20(11-9-14)18(25)19-15-6-4-13(5-7-15)12-16(21)23-2/h4-7,14H,3,8-12H2,1-2H3,(H,19,25)
InChIKeySDYRSIWOVMBTOX-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.37
Rot. Bonds5

About ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate

ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate (PubChem CID 2946996) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
PubChem CID2946996
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Nameethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccc(CC(=O)OC)cc2)CC1
InChIInChI=1S/C18H24N2O4S/c1-3-24-17(22)14-8-10-20(11-9-14)18(25)19-15-6-4-13(5-7-15)12-16(21)23-2/h4-7,14H,3,8-12H2,1-2H3,(H,19,25)
InChIKeySDYRSIWOVMBTOX-UHFFFAOYSA-N
XLogP2.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 1213439
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 899231
ethyl 1-[2-(4-ethylphenyl)acetyl]piperidine-4-carboxylate
CID 99705064
ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 1258689
ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108502335
ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate
CID 135466781
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981
ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate
CID 2033229
ethyl 1-[(4-phenylphenyl)carbamoyl]piperidine-4-carboxylate
CID 108867004

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate (CID 2946996) is ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)Nc2ccc(CC(=O)OC)cc2)CC1.
What is the InChIKey of ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate?
The InChIKey is SDYRSIWOVMBTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-3-24-17(22)14-8-10-20(11-9-14)18(25)19-15-6-4-13(5-7-15)12-16(21)23-2/h4-7,14H,3,8-12H2,1-2H3,(H,19,25).
What are the key properties of ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 2946996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).