1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea

C20H16F4N2OS — CID 17371088

IUPAC1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccc(CN(Cc2ccco2)C(=S)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H16F4N2OS/c21-15-9-7-14(8-10-15)12-26(13-16-4-3-11-27-16)19(28)25-18-6-2-1-5-17(18)20(22,23)24/h1-11H,12-13H2,(H,25,28)
InChIKeyPSYSPIUPRQAYCM-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.84
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 17371088) has the molecular formula C20H16F4N2OS and a molecular weight of 408.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID17371088
Molecular FormulaC20H16F4N2OS
Molecular Weight408.42 g/mol
Exact Mass408.09
IUPAC Name1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccc(CN(Cc2ccco2)C(=S)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H16F4N2OS/c21-15-9-7-14(8-10-15)12-26(13-16-4-3-11-27-16)19(28)25-18-6-2-1-5-17(18)20(22,23)24/h1-11H,12-13H2,(H,25,28)
InChIKeyPSYSPIUPRQAYCM-UHFFFAOYSA-N
XLogP5.84
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.84
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

1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 17388192
3-(2-fluorophenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 8727183
3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 5170461
[4-[[furan-2-ylmethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4197444
3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 1280841
1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17388204
2-chloro-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 17012308
N-(furan-2-ylmethyl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,2-diphenylacetamide
CID 4820624
1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
CID 2444352
1-benzyl-1-(furan-2-ylmethyl)-3-propylthiourea
CID 17385332
2-amino-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 39362089
4-fluoro-N-(furan-2-ylmethyl)-N-[(2-hydroxyphenyl)methyl]benzamide
CID 78798694

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 17371088) is 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea is Fc1ccc(CN(Cc2ccco2)C(=S)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is PSYSPIUPRQAYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2OS/c21-15-9-7-14(8-10-15)12-26(13-16-4-3-11-27-16)19(28)25-18-6-2-1-5-17(18)20(22,23)24/h1-11H,12-13H2,(H,25,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 408.42 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17371088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).