1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea

C21H17F4N3S — CID 17388204

IUPAC1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFc1cccc(CN(Cc2cccnc2)C(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3S/c22-17-7-3-5-15(11-17)13-28(14-16-6-4-10-26-12-16)20(29)27-19-9-2-1-8-18(19)21(23,24)25/h1-12H,13-14H2,(H,27,29)
InChIKeyPDWYJAQAOIRVTK-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.64
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 17388204) has the molecular formula C21H17F4N3S and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID17388204
Molecular FormulaC21H17F4N3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC Name1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFc1cccc(CN(Cc2cccnc2)C(=S)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3S/c22-17-7-3-5-15(11-17)13-28(14-16-6-4-10-26-12-16)20(29)27-19-9-2-1-8-18(19)21(23,24)25/h1-12H,13-14H2,(H,27,29)
InChIKeyPDWYJAQAOIRVTK-UHFFFAOYSA-N
XLogP5.64
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4160320
3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17379399
1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 60554553
1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371018
1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4089369
3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3626402
1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17371088
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid
CID 651073
1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea
CID 44665630
1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19655536
1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea
CID 28947634

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 17388204) is 1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea is Fc1cccc(CN(Cc2cccnc2)C(=S)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is PDWYJAQAOIRVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3S/c22-17-7-3-5-15(11-17)13-28(14-16-6-4-10-26-12-16)20(29)27-19-9-2-1-8-18(19)21(23,24)25/h1-12H,13-14H2,(H,27,29).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 419.45 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17388204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).