1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

C15H10F3N3S — CID 127058276

IUPAC1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESN#Cc1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C15H10F3N3S/c16-15(17,18)12-3-1-2-4-13(12)21-14(22)20-11-7-5-10(9-19)6-8-11/h1-8H,(H2,20,21,22)
InChIKeyFXRNUYLPHHGSLD-UHFFFAOYSA-N
MW321.33 g/mol
LogP4.39
Rot. Bonds2

About 1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 127058276) has the molecular formula C15H10F3N3S and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID127058276
Molecular FormulaC15H10F3N3S
Molecular Weight321.33 g/mol
Exact Mass321.05
IUPAC Name1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESN#Cc1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C15H10F3N3S/c16-15(17,18)12-3-1-2-4-13(12)21-14(22)20-11-7-5-10(9-19)6-8-11/h1-8H,(H2,20,21,22)
InChIKeyFXRNUYLPHHGSLD-UHFFFAOYSA-N
XLogP4.39
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 127058276) is 1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is N#Cc1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is FXRNUYLPHHGSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3S/c16-15(17,18)12-3-1-2-4-13(12)21-14(22)20-11-7-5-10(9-19)6-8-11/h1-8H,(H2,20,21,22).
What are the key properties of 1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 321.33 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 127058276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).