1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate

C20H22F3N3O8S3 — CID 87797044

IUPAC1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate
SMILESCN1CCC(C(=O)c2cccc(NC(=S)Nc3cc(F)cc(F)c3F)c2)CC1.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C20H20F3N3OS.H2O7S2/c1-26-7-5-12(6-8-26)19(27)13-3-2-4-15(9-13)24-20(28)25-17-11-14(21)10-16(22)18(17)23;1-8(2,3)7-9(4,5)6/h2-4,9-12H,5-8H2,1H3,(H2,24,25,28);(H,1,2,3)(H,4,5,6)
InChIKeyUSQBIWFKMVHHCS-UHFFFAOYSA-N
MW585.60 g/mol
LogP3.05
Rot. Bonds6

About 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate

1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate (PubChem CID 87797044) has the molecular formula C20H22F3N3O8S3 and a molecular weight of 585.60 g/mol. Its IUPAC name is 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate.

Molecular Properties

Compound Name1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate
PubChem CID87797044
Molecular FormulaC20H22F3N3O8S3
Molecular Weight585.60 g/mol
Exact Mass585.05
IUPAC Name1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate
SMILESCN1CCC(C(=O)c2cccc(NC(=S)Nc3cc(F)cc(F)c3F)c2)CC1.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C20H20F3N3OS.H2O7S2/c1-26-7-5-12(6-8-26)19(27)13-3-2-4-15(9-13)24-20(28)25-17-11-14(21)10-16(22)18(17)23;1-8(2,3)7-9(4,5)6/h2-4,9-12H,5-8H2,1H3,(H2,24,25,28);(H,1,2,3)(H,4,5,6)
InChIKeyUSQBIWFKMVHHCS-UHFFFAOYSA-N
XLogP3.05
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.60
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 86759511
[3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide
CID 23499453
(2S)-2-hydroxy-N-[3-(1-methylpiperidine-4-carbonyl)phenyl]propanamide;(2R)-2-hydroxy-N-[3-(1-methylpiperidine-4-carbonyl)phenyl]propanamide
CID 160998989
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid
CID 87796576
1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea
CID 174366758
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea
CID 87796707
[3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone
CID 162621763
N-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 69354989
[3-(butoxyamino)phenyl]-(1-methylpiperidin-4-yl)methanone
CID 87797066
1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide
CID 70198082
cyclopentyl-[3-(methylamino)phenyl]methanone
CID 116917362
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(3-phenylbutyl)urea
CID 69353611

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate?
The IUPAC name of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate (CID 87797044) is 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate.
What is the SMILES notation for 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate?
The canonical SMILES for 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate is CN1CCC(C(=O)c2cccc(NC(=S)Nc3cc(F)cc(F)c3F)c2)CC1.O=S(=O)(O)OS(=O)(=O)O.
What is the InChIKey of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate?
The InChIKey is USQBIWFKMVHHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3OS.H2O7S2/c1-26-7-5-12(6-8-26)19(27)13-3-2-4-15(9-13)24-20(28)25-17-11-14(21)10-16(22)18(17)23;1-8(2,3)7-9(4,5)6/h2-4,9-12H,5-8H2,1H3,(H2,24,25,28);(H,1,2,3)(H,4,5,6).
What are the key properties of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate?
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate has a molecular weight of 585.60 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate is sourced from PubChem (CID 87797044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).