1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea

C20H24F3N5O2S — CID 170156928

IUPAC1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea
SMILESCCN1CCCC(NC(=S)Nc2nc(-c3c(C)cc(C(F)(F)F)cc3O)c[nH]c2=O)C1
InChIInChI=1S/C20H24F3N5O2S/c1-3-28-6-4-5-13(10-28)25-19(31)27-17-18(30)24-9-14(26-17)16-11(2)7-12(8-15(16)29)20(21,22)23/h7-9,13,29H,3-6,10H2,1-2H3,(H,24,30)(H2,25,26,27,31)
InChIKeyNYQYCVCLHMVBRC-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.24
Rot. Bonds4

About 1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea

1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea (PubChem CID 170156928) has the molecular formula C20H24F3N5O2S and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea.

Molecular Properties

Compound Name1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea
PubChem CID170156928
Molecular FormulaC20H24F3N5O2S
Molecular Weight455.51 g/mol
Exact Mass455.16
IUPAC Name1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea
SMILESCCN1CCCC(NC(=S)Nc2nc(-c3c(C)cc(C(F)(F)F)cc3O)c[nH]c2=O)C1
InChIInChI=1S/C20H24F3N5O2S/c1-3-28-6-4-5-13(10-28)25-19(31)27-17-18(30)24-9-14(26-17)16-11(2)7-12(8-15(16)29)20(21,22)23/h7-9,13,29H,3-6,10H2,1-2H3,(H,24,30)(H2,25,26,27,31)
InChIKeyNYQYCVCLHMVBRC-UHFFFAOYSA-N
XLogP3.24
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-oxo-1H-pyrazin-3-yl)-3-(1-ethylpiperidin-3-yl)thiourea
CID 175585975
3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile
CID 155284607
3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284533
3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284541
2-[6-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284573
2-[5-(hydroxymethyl)-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 170764620
6-N-(1-ethylpiperidin-3-yl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717902
2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-5-fluoro-3-methylphenol
CID 170157555
5-chloro-2-[2-[[(3R)-1-ethylpiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methylphenol
CID 170156057
3-methyl-2-[5-methyl-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 170258663
4-N-(1-ethylpiperidin-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564466
2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol
CID 170381735

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea?
The IUPAC name of 1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea (CID 170156928) is 1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea.
What is the SMILES notation for 1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea?
The canonical SMILES for 1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea is CCN1CCCC(NC(=S)Nc2nc(-c3c(C)cc(C(F)(F)F)cc3O)c[nH]c2=O)C1.
What is the InChIKey of 1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea?
The InChIKey is NYQYCVCLHMVBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2S/c1-3-28-6-4-5-13(10-28)25-19(31)27-17-18(30)24-9-14(26-17)16-11(2)7-12(8-15(16)29)20(21,22)23/h7-9,13,29H,3-6,10H2,1-2H3,(H,24,30)(H2,25,26,27,31).
What are the key properties of 1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea?
1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea has a molecular weight of 455.51 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-3-yl)-3-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-oxo-1H-pyrazin-3-yl]thiourea is sourced from PubChem (CID 170156928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).