1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea

C11H12BrF3N2O2S — CID 103193046

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H12BrF3N2O2S/c1-18-5-4-16-10(20)17-8-3-2-7(12)6-9(8)19-11(13,14)15/h2-3,6H,4-5H2,1H3,(H2,16,17,20)
InChIKeyHWWZCQOITPDFSW-UHFFFAOYSA-N
MW373.19 g/mol
LogP3.28
Rot. Bonds5

About 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea

1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea (PubChem CID 103193046) has the molecular formula C11H12BrF3N2O2S and a molecular weight of 373.19 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea
PubChem CID103193046
Molecular FormulaC11H12BrF3N2O2S
Molecular Weight373.19 g/mol
Exact Mass371.98
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H12BrF3N2O2S/c1-18-5-4-16-10(20)17-8-3-2-7(12)6-9(8)19-11(13,14)15/h2-3,6H,4-5H2,1H3,(H2,16,17,20)
InChIKeyHWWZCQOITPDFSW-UHFFFAOYSA-N
XLogP3.28
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea (CID 103193046) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)Nc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is HWWZCQOITPDFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O2S/c1-18-5-4-16-10(20)17-8-3-2-7(12)6-9(8)19-11(13,14)15/h2-3,6H,4-5H2,1H3,(H2,16,17,20).
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea?
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 373.19 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 103193046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).