ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate

C22H30F3N3O2S — CID 134952914

IUPACethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@@H]2CCCC[C@H]2N2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C22H30F3N3O2S/c1-2-30-20(29)16-11-10-15(14-17(16)22(23,24)25)26-21(31)27-18-8-4-5-9-19(18)28-12-6-3-7-13-28/h10-11,14,18-19H,2-9,12-13H2,1H3,(H2,26,27,31)/t18-,19-/m1/s1
InChIKeyMEJDMCWWHJXHDU-RTBURBONSA-N
MW457.56 g/mol
LogP4.97
Rot. Bonds5

About ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate

ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate (PubChem CID 134952914) has the molecular formula C22H30F3N3O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate
PubChem CID134952914
Molecular FormulaC22H30F3N3O2S
Molecular Weight457.56 g/mol
Exact Mass457.20
IUPAC Nameethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@@H]2CCCC[C@H]2N2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C22H30F3N3O2S/c1-2-30-20(29)16-11-10-15(14-17(16)22(23,24)25)26-21(31)27-18-8-4-5-9-19(18)28-12-6-3-7-13-28/h10-11,14,18-19H,2-9,12-13H2,1H3,(H2,26,27,31)/t18-,19-/m1/s1
InChIKeyMEJDMCWWHJXHDU-RTBURBONSA-N
XLogP4.97
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
CID 169356881
ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3279348
ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
CID 17283646
N-[(1R,2S)-2-pyrrolidin-1-ylcyclopentyl]-2,4-bis(trifluoromethyl)benzamide
CID 58063002
2-ethyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4-(trifluoromethyl)benzamide
CID 51001073
2-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
CID 58062892
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
2,6-dimethyl-N-[(2R)-2-pyrrolidin-1-ylcyclopentyl]-4-(trifluoromethyl)benzamide
CID 162560127
ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate
CID 133215221
ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate
CID 141172781

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate (CID 134952914) is ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(NC(=S)N[C@@H]2CCCC[C@H]2N2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate?
The InChIKey is MEJDMCWWHJXHDU-RTBURBONSA-N. The full InChI is InChI=1S/C22H30F3N3O2S/c1-2-30-20(29)16-11-10-15(14-17(16)22(23,24)25)26-21(31)27-18-8-4-5-9-19(18)28-12-6-3-7-13-28/h10-11,14,18-19H,2-9,12-13H2,1H3,(H2,26,27,31)/t18-,19-/m1/s1.
What are the key properties of ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate?
ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate has a molecular weight of 457.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]carbamothioylamino]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 134952914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).