1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C21H24F3N3O2S2 — CID 29056312

IUPAC1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C21H24F3N3O2S2/c1-14-10-15(2)13-27(12-14)31(28,29)19-8-6-17(7-9-19)25-20(30)26-18-5-3-4-16(11-18)21(22,23)24/h3-9,11,14-15H,10,12-13H2,1-2H3,(H2,25,26,30)/t14-,15-/m1/s1
InChIKeyXQIZLYRQJHJAJS-HUUCEWRRSA-N
MW471.57 g/mol
LogP5.18
Rot. Bonds4

About 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 29056312) has the molecular formula C21H24F3N3O2S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID29056312
Molecular FormulaC21H24F3N3O2S2
Molecular Weight471.57 g/mol
Exact Mass471.13
IUPAC Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C21H24F3N3O2S2/c1-14-10-15(2)13-27(12-14)31(28,29)19-8-6-17(7-9-19)25-20(30)26-18-5-3-4-16(11-18)21(22,23)24/h3-9,11,14-15H,10,12-13H2,1-2H3,(H2,25,26,30)/t14-,15-/m1/s1
InChIKeyXQIZLYRQJHJAJS-HUUCEWRRSA-N
XLogP5.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.18
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

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea
CID 27525387
1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17299540
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100736490
3,5-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 19654078
1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27521970
1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 29057113
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3637698
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 112767043
1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4850568
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713922
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713920

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 29056312) is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is XQIZLYRQJHJAJS-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H24F3N3O2S2/c1-14-10-15(2)13-27(12-14)31(28,29)19-8-6-17(7-9-19)25-20(30)26-18-5-3-4-16(11-18)21(22,23)24/h3-9,11,14-15H,10,12-13H2,1-2H3,(H2,25,26,30)/t14-,15-/m1/s1.
What are the key properties of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 471.57 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 29056312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).