1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea

C15H14BrFN2S — CID 1250831

IUPAC1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea
SMILESFc1cc(Br)ccc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C15H14BrFN2S/c16-12-6-7-14(13(17)10-12)19-15(20)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,18,19,20)
InChIKeyUMCPWWLZODVFJA-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.12
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea

1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea (PubChem CID 1250831) has the molecular formula C15H14BrFN2S and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea
PubChem CID1250831
Molecular FormulaC15H14BrFN2S
Molecular Weight353.26 g/mol
Exact Mass352.00
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea
SMILESFc1cc(Br)ccc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C15H14BrFN2S/c16-12-6-7-14(13(17)10-12)19-15(20)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,18,19,20)
InChIKeyUMCPWWLZODVFJA-UHFFFAOYSA-N
XLogP4.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.12
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-fluorophenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea (CID 1250831) is 1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea is Fc1cc(Br)ccc1NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is UMCPWWLZODVFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2S/c16-12-6-7-14(13(17)10-12)19-15(20)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,18,19,20).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea?
1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 353.26 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 1250831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).