(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide

C20H26F6N3OS+ — CID 11861250

IUPAC(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide
SMILESFC(F)(F)c1cc(NC(=S)N2CCCC[C@H]2CC[NH+]2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H25F6N3OS/c21-19(22,23)14-11-15(20(24,25)26)13-16(12-14)27-18(31)29-5-2-1-3-17(29)4-6-28-7-9-30-10-8-28/h11-13,17H,1-10H2,(H,27,31)/p+1/t17-/m0/s1
InChIKeyUVXSBFGZBVISCS-KRWDZBQOSA-O
MW470.50 g/mol
LogP3.58
Rot. Bonds4

About (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide

(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide (PubChem CID 11861250) has the molecular formula C20H26F6N3OS+ and a molecular weight of 470.50 g/mol. Its IUPAC name is (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide
PubChem CID11861250
Molecular FormulaC20H26F6N3OS+
Molecular Weight470.50 g/mol
Exact Mass470.17
IUPAC Name(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide
SMILESFC(F)(F)c1cc(NC(=S)N2CCCC[C@H]2CC[NH+]2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H25F6N3OS/c21-19(22,23)14-11-15(20(24,25)26)13-16(12-14)27-18(31)29-5-2-1-3-17(29)4-6-28-7-9-30-10-8-28/h11-13,17H,1-10H2,(H,27,31)/p+1/t17-/m0/s1
InChIKeyUVXSBFGZBVISCS-KRWDZBQOSA-O
XLogP3.58
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide 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

(2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide
CID 7176799
N-(4-chlorophenyl)-2-(2-morpholin-4-ylethyl)piperidine-1-carbothioamide
CID 134113677
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea
CID 11991143
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 10146302
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 7177162
2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide
CID 21320189
2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 108501493
N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 127057311
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclohexanecarbonyl)piperazine-1-carboxamide
CID 3772310
1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 2957218
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
CID 89376069
2-ethyl-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 3620370

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide?
The IUPAC name of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide (CID 11861250) is (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide.
What is the SMILES notation for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide?
The canonical SMILES for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide is FC(F)(F)c1cc(NC(=S)N2CCCC[C@H]2CC[NH+]2CCOCC2)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide?
The InChIKey is UVXSBFGZBVISCS-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H25F6N3OS/c21-19(22,23)14-11-15(20(24,25)26)13-16(12-14)27-18(31)29-5-2-1-3-17(29)4-6-28-7-9-30-10-8-28/h11-13,17H,1-10H2,(H,27,31)/p+1/t17-/m0/s1.
What are the key properties of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide?
(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide has a molecular weight of 470.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 11861250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).