1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea

C12H9BrFN3S — CID 19686328

IUPAC1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C12H9BrFN3S/c13-8-5-6-11(15-7-8)17-12(18)16-10-4-2-1-3-9(10)14/h1-7H,(H2,15,16,17,18)
InChIKeyGGAHAZUVVZYMMD-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.79
Rot. Bonds2

About 1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea

1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea (PubChem CID 19686328) has the molecular formula C12H9BrFN3S and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea
PubChem CID19686328
Molecular FormulaC12H9BrFN3S
Molecular Weight326.19 g/mol
Exact Mass324.97
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C12H9BrFN3S/c13-8-5-6-11(15-7-8)17-12(18)16-10-4-2-1-3-9(10)14/h1-7H,(H2,15,16,17,18)
InChIKeyGGAHAZUVVZYMMD-UHFFFAOYSA-N
XLogP3.79
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea (CID 19686328) is 1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea is Fc1ccccc1NC(=S)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea?
The InChIKey is GGAHAZUVVZYMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3S/c13-8-5-6-11(15-7-8)17-12(18)16-10-4-2-1-3-9(10)14/h1-7H,(H2,15,16,17,18).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea?
1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea has a molecular weight of 326.19 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 19686328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).