1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea

C19H15F3N4OS — CID 143083004

IUPAC1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea
SMILESNc1ccccc1NC(=S)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N4OS/c20-19(21,22)12-5-3-6-13(11-12)27-17-16(9-4-10-24-17)26-18(28)25-15-8-2-1-7-14(15)23/h1-11H,23H2,(H2,25,26,28)
InChIKeyLQEFMFWZTOFKLE-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.28
Rot. Bonds4

About 1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea

1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea (PubChem CID 143083004) has the molecular formula C19H15F3N4OS and a molecular weight of 404.42 g/mol. Its IUPAC name is 1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea.

Molecular Properties

Compound Name1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea
PubChem CID143083004
Molecular FormulaC19H15F3N4OS
Molecular Weight404.42 g/mol
Exact Mass404.09
IUPAC Name1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea
SMILESNc1ccccc1NC(=S)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N4OS/c20-19(21,22)12-5-3-6-13(11-12)27-17-16(9-4-10-24-17)26-18(28)25-15-8-2-1-7-14(15)23/h1-11H,23H2,(H2,25,26,28)
InChIKeyLQEFMFWZTOFKLE-UHFFFAOYSA-N
XLogP5.28
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanone
CID 170916930
N-(4-sulfamoylphenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 44759446
(2S)-3-amino-2-methyl-N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]propanamide
CID 95211503
3-amino-2-methyl-N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]propanamide
CID 56752710
5-chloro-6-fluoro-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine
CID 11293135
5-amino-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
CID 81446828
N'-hydroxy-3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboximidamide
CID 135983232
N-(pyridin-2-ylmethyl)-1-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanamine
CID 42595092
N-[2-(3-tert-butylphenoxy)-3-pyridinyl]-3-phenylprop-2-enamide
CID 67026955
N-(4-methyl-2-pyridinyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 15614422
6-tert-butyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine
CID 11441710
(2S)-2-hydroxy-N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide
CID 95227912

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea?
The IUPAC name of 1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea (CID 143083004) is 1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea.
What is the SMILES notation for 1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea?
The canonical SMILES for 1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea is Nc1ccccc1NC(=S)Nc1cccnc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea?
The InChIKey is LQEFMFWZTOFKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4OS/c20-19(21,22)12-5-3-6-13(11-12)27-17-16(9-4-10-24-17)26-18(28)25-15-8-2-1-7-14(15)23/h1-11H,23H2,(H2,25,26,28).
What are the key properties of 1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea?
1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea has a molecular weight of 404.42 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]thiourea is sourced from PubChem (CID 143083004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).