3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea

C14H13BrFN3OS — CID 57115292

IUPAC3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea
SMILESCC(c1ccccc1F)N(S)C(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C14H13BrFN3OS/c1-9(11-4-2-3-5-12(11)16)19(21)14(20)18-13-7-6-10(15)8-17-13/h2-9,21H,1H3,(H,17,18,20)
InChIKeyJUXNYURHMUYOKC-UHFFFAOYSA-N
MW370.25 g/mol
LogP4.42
Rot. Bonds3

About 3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea

3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea (PubChem CID 57115292) has the molecular formula C14H13BrFN3OS and a molecular weight of 370.25 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea.

Molecular Properties

Compound Name3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea
PubChem CID57115292
Molecular FormulaC14H13BrFN3OS
Molecular Weight370.25 g/mol
Exact Mass368.99
IUPAC Name3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea
SMILESCC(c1ccccc1F)N(S)C(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C14H13BrFN3OS/c1-9(11-4-2-3-5-12(11)16)19(21)14(20)18-13-7-6-10(15)8-17-13/h2-9,21H,1H3,(H,17,18,20)
InChIKeyJUXNYURHMUYOKC-UHFFFAOYSA-N
XLogP4.42
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea?
The IUPAC name of 3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea (CID 57115292) is 3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea.
What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea?
The canonical SMILES for 3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea is CC(c1ccccc1F)N(S)C(=O)Nc1ccc(Br)cn1.
What is the InChIKey of 3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea?
The InChIKey is JUXNYURHMUYOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3OS/c1-9(11-4-2-3-5-12(11)16)19(21)14(20)18-13-7-6-10(15)8-17-13/h2-9,21H,1H3,(H,17,18,20).
What are the key properties of 3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea?
3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea has a molecular weight of 370.25 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-pyridinyl)-1-[1-(2-fluorophenyl)ethyl]-1-sulfanylurea is sourced from PubChem (CID 57115292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).