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

C15H12BrF3N2S — CID 2826650

IUPAC1-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(Br)ccc1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12BrF3N2S/c1-9-7-11(16)5-6-13(9)21-14(22)20-12-4-2-3-10(8-12)15(17,18)19/h2-8H,1H3,(H2,20,21,22)
InChIKeyJIXLPHPQOHEMNN-UHFFFAOYSA-N
MW389.24 g/mol
LogP5.59
Rot. Bonds2

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

1-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2826650) has the molecular formula C15H12BrF3N2S and a molecular weight of 389.24 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2826650
Molecular FormulaC15H12BrF3N2S
Molecular Weight389.24 g/mol
Exact Mass387.99
IUPAC Name1-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(Br)ccc1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12BrF3N2S/c1-9-7-11(16)5-6-13(9)21-14(22)20-12-4-2-3-10(8-12)15(17,18)19/h2-8H,1H3,(H2,20,21,22)
InChIKeyJIXLPHPQOHEMNN-UHFFFAOYSA-N
XLogP5.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.24
LogP ≤ 55.59
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-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2826650) is 1-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1cc(Br)ccc1NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JIXLPHPQOHEMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2S/c1-9-7-11(16)5-6-13(9)21-14(22)20-12-4-2-3-10(8-12)15(17,18)19/h2-8H,1H3,(H2,20,21,22).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 389.24 g/mol, XLogP of 5.59, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2826650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).