1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C14H9ClF4N2S — CID 4153420

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C14H9ClF4N2S/c15-11-7-10(4-5-12(11)16)21-13(22)20-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyZLHBKTQYJQZOKY-UHFFFAOYSA-N
MW348.75 g/mol
LogP5.31
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 4153420) has the molecular formula C14H9ClF4N2S and a molecular weight of 348.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID4153420
Molecular FormulaC14H9ClF4N2S
Molecular Weight348.75 g/mol
Exact Mass348.01
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C14H9ClF4N2S/c15-11-7-10(4-5-12(11)16)21-13(22)20-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyZLHBKTQYJQZOKY-UHFFFAOYSA-N
XLogP5.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.75
LogP ≤ 55.31
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-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 4153420) is 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is Fc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ZLHBKTQYJQZOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N2S/c15-11-7-10(4-5-12(11)16)21-13(22)20-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,20,21,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 348.75 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 4153420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).