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

C8H5Br2F3N2S — CID 169356103

IUPAC[2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1c(Br)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H5Br2F3N2S/c9-4-1-3(8(11,12)13)2-5(10)6(4)15-7(14)16/h1-2H,(H3,14,15,16)
InChIKeyOJHADOQZNGFRAJ-UHFFFAOYSA-N
MW378.01 g/mol
LogP3.89
Rot. Bonds1

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

[2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea (PubChem CID 169356103) has the molecular formula C8H5Br2F3N2S and a molecular weight of 378.01 g/mol. Its IUPAC name is [2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea
PubChem CID169356103
Molecular FormulaC8H5Br2F3N2S
Molecular Weight378.01 g/mol
Exact Mass375.85
IUPAC Name[2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)Nc1c(Br)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H5Br2F3N2S/c9-4-1-3(8(11,12)13)2-5(10)6(4)15-7(14)16/h1-2H,(H3,14,15,16)
InChIKeyOJHADOQZNGFRAJ-UHFFFAOYSA-N
XLogP3.89
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.01
LogP ≤ 53.89
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 [2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea (CID 169356103) is [2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea is NC(=S)Nc1c(Br)cc(C(F)(F)F)cc1Br.
What is the InChIKey of [2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OJHADOQZNGFRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2F3N2S/c9-4-1-3(8(11,12)13)2-5(10)6(4)15-7(14)16/h1-2H,(H3,14,15,16).
What are the key properties of [2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea?
[2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 378.01 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 169356103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).