1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea

C14H10BrF3N2S — CID 115662379

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea
SMILESFC(F)(F)c1cc(Br)cc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C14H10BrF3N2S/c15-10-6-9(14(16,17)18)7-12(8-10)20-13(21)19-11-4-2-1-3-5-11/h1-8H,(H2,19,20,21)
InChIKeyBRQWIUQIBWXMRF-UHFFFAOYSA-N
MW375.21 g/mol
LogP5.28
Rot. Bonds2

About 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea

1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea (PubChem CID 115662379) has the molecular formula C14H10BrF3N2S and a molecular weight of 375.21 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea
PubChem CID115662379
Molecular FormulaC14H10BrF3N2S
Molecular Weight375.21 g/mol
Exact Mass373.97
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea
SMILESFC(F)(F)c1cc(Br)cc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C14H10BrF3N2S/c15-10-6-9(14(16,17)18)7-12(8-10)20-13(21)19-11-4-2-1-3-5-11/h1-8H,(H2,19,20,21)
InChIKeyBRQWIUQIBWXMRF-UHFFFAOYSA-N
XLogP5.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.21
LogP ≤ 55.28
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-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea (CID 115662379) is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea is FC(F)(F)c1cc(Br)cc(NC(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea?
The InChIKey is BRQWIUQIBWXMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N2S/c15-10-6-9(14(16,17)18)7-12(8-10)20-13(21)19-11-4-2-1-3-5-11/h1-8H,(H2,19,20,21).
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea?
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea has a molecular weight of 375.21 g/mol, XLogP of 5.28, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea is sourced from PubChem (CID 115662379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).