1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea

C20H20F3N3OS — CID 87796707

IUPAC1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea
SMILESCN1CCC(C(=O)c2cccc(N(C(N)=S)c3cc(F)c(F)c(F)c3)c2)CC1
InChIInChI=1S/C20H20F3N3OS/c1-25-7-5-12(6-8-25)19(27)13-3-2-4-14(9-13)26(20(24)28)15-10-16(21)18(23)17(22)11-15/h2-4,9-12H,5-8H2,1H3,(H2,24,28)
InChIKeyQLLBIIVOBUVCSH-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.01
Rot. Bonds4

About 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea

1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea (PubChem CID 87796707) has the molecular formula C20H20F3N3OS and a molecular weight of 407.46 g/mol. Its IUPAC name is 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea
PubChem CID87796707
Molecular FormulaC20H20F3N3OS
Molecular Weight407.46 g/mol
Exact Mass407.13
IUPAC Name1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea
SMILESCN1CCC(C(=O)c2cccc(N(C(N)=S)c3cc(F)c(F)c(F)c3)c2)CC1
InChIInChI=1S/C20H20F3N3OS/c1-25-7-5-12(6-8-25)19(27)13-3-2-4-14(9-13)26(20(24)28)15-10-16(21)18(23)17(22)11-15/h2-4,9-12H,5-8H2,1H3,(H2,24,28)
InChIKeyQLLBIIVOBUVCSH-UHFFFAOYSA-N
XLogP4.01
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57083305
1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57121630
1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57019930
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea
CID 57256893
1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea
CID 23499312
1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea
CID 140504556
1-(furan-2-yl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea
CID 57003048
1-methyl-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 86759511
1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea
CID 174366758
[3-(1-methylpiperidine-4-carbonyl)phenyl] 2,3,5-trifluorobenzenesulfonate;hydrobromide
CID 23499453
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate
CID 87797044
(3-aminophenyl)-(1-methylpyrrolidin-3-yl)methanone
CID 75412242

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea?
The IUPAC name of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea (CID 87796707) is 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea.
What is the SMILES notation for 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea?
The canonical SMILES for 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea is CN1CCC(C(=O)c2cccc(N(C(N)=S)c3cc(F)c(F)c(F)c3)c2)CC1.
What is the InChIKey of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea?
The InChIKey is QLLBIIVOBUVCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3OS/c1-25-7-5-12(6-8-25)19(27)13-3-2-4-14(9-13)26(20(24)28)15-10-16(21)18(23)17(22)11-15/h2-4,9-12H,5-8H2,1H3,(H2,24,28).
What are the key properties of 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea?
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea has a molecular weight of 407.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea is sourced from PubChem (CID 87796707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).