ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate

C16H19ClF3N3O2S — CID 3279348

IUPACethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19ClF3N3O2S/c1-2-25-15(24)23-7-5-10(6-8-23)21-14(26)22-11-3-4-13(17)12(9-11)16(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H2,21,22,26)
InChIKeyUOWZWHNYMVFPIE-UHFFFAOYSA-N
MW409.86 g/mol
LogP4.27
Rot. Bonds3

About ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate

ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate (PubChem CID 3279348) has the molecular formula C16H19ClF3N3O2S and a molecular weight of 409.86 g/mol. Its IUPAC name is ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
PubChem CID3279348
Molecular FormulaC16H19ClF3N3O2S
Molecular Weight409.86 g/mol
Exact Mass409.08
IUPAC Nameethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19ClF3N3O2S/c1-2-25-15(24)23-7-5-10(6-8-23)21-14(26)22-11-3-4-13(17)12(9-11)16(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H2,21,22,26)
InChIKeyUOWZWHNYMVFPIE-UHFFFAOYSA-N
XLogP4.27
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 47040600
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3592597
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950255
ethyl 4-[(3-chloro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108989901
ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 16554734
ethyl 4-[(3-chlorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 17423931
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
ethyl 4-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108859140
ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
CID 15725102
ethyl 4-[[2-(benzylamino)-5-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 23345169

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate (CID 3279348) is ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate?
The InChIKey is UOWZWHNYMVFPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O2S/c1-2-25-15(24)23-7-5-10(6-8-23)21-14(26)22-11-3-4-13(17)12(9-11)16(18,19)20/h3-4,9-10H,2,5-8H2,1H3,(H2,21,22,26).
What are the key properties of ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate?
ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate has a molecular weight of 409.86 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate is sourced from PubChem (CID 3279348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).