1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C14H10ClF3N2S — CID 977015

IUPAC1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C14H10ClF3N2S/c15-10-4-2-6-12(8-10)20-13(21)19-11-5-1-3-9(7-11)14(16,17)18/h1-8H,(H2,19,20,21)
InChIKeyLJBZBKNSZJQBBC-UHFFFAOYSA-N
MW330.76 g/mol
LogP5.17
Rot. Bonds2

About 1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 977015) has the molecular formula C14H10ClF3N2S and a molecular weight of 330.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID977015
Molecular FormulaC14H10ClF3N2S
Molecular Weight330.76 g/mol
Exact Mass330.02
IUPAC Name1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C14H10ClF3N2S/c15-10-4-2-6-12(8-10)20-13(21)19-11-5-1-3-9(7-11)14(16,17)18/h1-8H,(H2,19,20,21)
InChIKeyLJBZBKNSZJQBBC-UHFFFAOYSA-N
XLogP5.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.76
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 977015) is 1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)Nc2cccc(Cl)c2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LJBZBKNSZJQBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2S/c15-10-4-2-6-12(8-10)20-13(21)19-11-5-1-3-9(7-11)14(16,17)18/h1-8H,(H2,19,20,21).
What are the key properties of 1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 330.76 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 977015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).