ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate

C23H27F3N4O2S — CID 23345169

IUPACethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2cc(C(F)(F)F)ccc2NCc2ccccc2)CC1
InChIInChI=1S/C23H27F3N4O2S/c1-2-32-22(31)30-12-10-18(11-13-30)28-21(33)29-20-14-17(23(24,25)26)8-9-19(20)27-15-16-6-4-3-5-7-16/h3-9,14,18,27H,2,10-13,15H2,1H3,(H2,28,29,33)
InChIKeyYKHZYTHOHUZNQV-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.22
Rot. Bonds6

About ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate

ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate (PubChem CID 23345169) has the molecular formula C23H27F3N4O2S and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
PubChem CID23345169
Molecular FormulaC23H27F3N4O2S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC Nameethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2cc(C(F)(F)F)ccc2NCc2ccccc2)CC1
InChIInChI=1S/C23H27F3N4O2S/c1-2-32-22(31)30-12-10-18(11-13-30)28-21(33)29-20-14-17(23(24,25)26)8-9-19(20)27-15-16-6-4-3-5-7-16/h3-9,14,18,27H,2,10-13,15H2,1H3,(H2,28,29,33)
InChIKeyYKHZYTHOHUZNQV-UHFFFAOYSA-N
XLogP5.22
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(furan-3-ylmethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 19907874
ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
CID 15725102
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3279348
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054
ethyl 4-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330119
ethyl 4-[3-[4-(trifluoromethyl)anilino]propanoylamino]piperidine-1-carboxylate
CID 109028870
4-amino-N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-methoxybutanamide
CID 120586662
N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119677904
ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109327101
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329426

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate (CID 23345169) is ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=S)Nc2cc(C(F)(F)F)ccc2NCc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate?
The InChIKey is YKHZYTHOHUZNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2S/c1-2-32-22(31)30-12-10-18(11-13-30)28-21(33)29-20-14-17(23(24,25)26)8-9-19(20)27-15-16-6-4-3-5-7-16/h3-9,14,18,27H,2,10-13,15H2,1H3,(H2,28,29,33).
What are the key properties of ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate?
ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate is sourced from PubChem (CID 23345169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).