1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C14H8Br2F4N2S — CID 19679831

IUPAC1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFc1cc(Br)cc(Br)c1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8Br2F4N2S/c15-8-5-10(16)12(11(17)6-8)22-13(23)21-9-3-1-2-7(4-9)14(18,19)20/h1-6H,(H2,21,22,23)
InChIKeyYCIWTCRARFRBNQ-UHFFFAOYSA-N
MW472.10 g/mol
LogP6.18
Rot. Bonds2

About 1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 19679831) has the molecular formula C14H8Br2F4N2S and a molecular weight of 472.10 g/mol. Its IUPAC name is 1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID19679831
Molecular FormulaC14H8Br2F4N2S
Molecular Weight472.10 g/mol
Exact Mass469.87
IUPAC Name1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFc1cc(Br)cc(Br)c1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8Br2F4N2S/c15-8-5-10(16)12(11(17)6-8)22-13(23)21-9-3-1-2-7(4-9)14(18,19)20/h1-6H,(H2,21,22,23)
InChIKeyYCIWTCRARFRBNQ-UHFFFAOYSA-N
XLogP6.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.10
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea
CID 19679788
1-phenyl-3-(2,4,6-tribromophenyl)thiourea
CID 116507220
1-(2,4-dibromo-6-methylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4180688
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 115662379
1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
CID 19679834
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19687237
1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4850568
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17299540
1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
CID 19679820
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 19679831) is 1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is Fc1cc(Br)cc(Br)c1NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is YCIWTCRARFRBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2F4N2S/c15-8-5-10(16)12(11(17)6-8)22-13(23)21-9-3-1-2-7(4-9)14(18,19)20/h1-6H,(H2,21,22,23).
What are the key properties of 1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 472.10 g/mol, XLogP of 6.18, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19679831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).