1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea

C21H22F3N3OS — CID 23499312

IUPAC1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea
SMILESCCN1CCC(C(=O)c2cccc(N(C(N)=S)c3cc(F)c(F)cc3F)c2)CC1
InChIInChI=1S/C21H22F3N3OS/c1-2-26-8-6-13(7-9-26)20(28)14-4-3-5-15(10-14)27(21(25)29)19-12-17(23)16(22)11-18(19)24/h3-5,10-13H,2,6-9H2,1H3,(H2,25,29)
InChIKeyHZPHLRHOTZEYMH-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.40
Rot. Bonds5

About 1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea

1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea (PubChem CID 23499312) has the molecular formula C21H22F3N3OS and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea
PubChem CID23499312
Molecular FormulaC21H22F3N3OS
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea
SMILESCCN1CCC(C(=O)c2cccc(N(C(N)=S)c3cc(F)c(F)cc3F)c2)CC1
InChIInChI=1S/C21H22F3N3OS/c1-2-26-8-6-13(7-9-26)20(28)14-4-3-5-15(10-14)27(21(25)29)19-12-17(23)16(22)11-18(19)24/h3-5,10-13H,2,6-9H2,1H3,(H2,25,29)
InChIKeyHZPHLRHOTZEYMH-UHFFFAOYSA-N
XLogP4.40
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea?
The IUPAC name of 1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea (CID 23499312) is 1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea.
What is the SMILES notation for 1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea?
The canonical SMILES for 1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea is CCN1CCC(C(=O)c2cccc(N(C(N)=S)c3cc(F)c(F)cc3F)c2)CC1.
What is the InChIKey of 1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea?
The InChIKey is HZPHLRHOTZEYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3OS/c1-2-26-8-6-13(7-9-26)20(28)14-4-3-5-15(10-14)27(21(25)29)19-12-17(23)16(22)11-18(19)24/h3-5,10-13H,2,6-9H2,1H3,(H2,25,29).
What are the key properties of 1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea?
1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea has a molecular weight of 421.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea is sourced from PubChem (CID 23499312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).