1-(4-bromo-2-fluorophenyl)-3-phenylthiourea

C13H10BrFN2S — CID 971690

IUPAC1-(4-bromo-2-fluorophenyl)-3-phenylthiourea
SMILESFc1cc(Br)ccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C13H10BrFN2S/c14-9-6-7-12(11(15)8-9)17-13(18)16-10-4-2-1-3-5-10/h1-8H,(H2,16,17,18)
InChIKeyVDTDFVAFDHZFAK-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.40
Rot. Bonds2

About 1-(4-bromo-2-fluorophenyl)-3-phenylthiourea

1-(4-bromo-2-fluorophenyl)-3-phenylthiourea (PubChem CID 971690) has the molecular formula C13H10BrFN2S and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-phenylthiourea
PubChem CID971690
Molecular FormulaC13H10BrFN2S
Molecular Weight325.21 g/mol
Exact Mass323.97
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-phenylthiourea
SMILESFc1cc(Br)ccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C13H10BrFN2S/c14-9-6-7-12(11(15)8-9)17-13(18)16-10-4-2-1-3-5-10/h1-8H,(H2,16,17,18)
InChIKeyVDTDFVAFDHZFAK-UHFFFAOYSA-N
XLogP4.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.40
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-phenylthiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-phenylthiourea (CID 971690) is 1-(4-bromo-2-fluorophenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-phenylthiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-phenylthiourea is Fc1cc(Br)ccc1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-phenylthiourea?
The InChIKey is VDTDFVAFDHZFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2S/c14-9-6-7-12(11(15)8-9)17-13(18)16-10-4-2-1-3-5-10/h1-8H,(H2,16,17,18).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-phenylthiourea?
1-(4-bromo-2-fluorophenyl)-3-phenylthiourea has a molecular weight of 325.21 g/mol, XLogP of 4.40, 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-fluorophenyl)-3-phenylthiourea is sourced from PubChem (CID 971690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).