3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea

C14H13BrFN3OS — CID 57203221

IUPAC3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea
SMILESO=C(Nc1ccc(Br)cn1)N(S)CC(F)c1ccccc1
InChIInChI=1S/C14H13BrFN3OS/c15-11-6-7-13(17-8-11)18-14(20)19(21)9-12(16)10-4-2-1-3-5-10/h1-8,12,21H,9H2,(H,17,18,20)
InChIKeyIKHIQEWUKUMMRE-UHFFFAOYSA-N
MW370.25 g/mol
LogP4.23
Rot. Bonds4

About 3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea

3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea (PubChem CID 57203221) has the molecular formula C14H13BrFN3OS and a molecular weight of 370.25 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea.

Molecular Properties

Compound Name3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea
PubChem CID57203221
Molecular FormulaC14H13BrFN3OS
Molecular Weight370.25 g/mol
Exact Mass368.99
IUPAC Name3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea
SMILESO=C(Nc1ccc(Br)cn1)N(S)CC(F)c1ccccc1
InChIInChI=1S/C14H13BrFN3OS/c15-11-6-7-13(17-8-11)18-14(20)19(21)9-12(16)10-4-2-1-3-5-10/h1-8,12,21H,9H2,(H,17,18,20)
InChIKeyIKHIQEWUKUMMRE-UHFFFAOYSA-N
XLogP4.23
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea?
The IUPAC name of 3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea (CID 57203221) is 3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea.
What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea?
The canonical SMILES for 3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea is O=C(Nc1ccc(Br)cn1)N(S)CC(F)c1ccccc1.
What is the InChIKey of 3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea?
The InChIKey is IKHIQEWUKUMMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3OS/c15-11-6-7-13(17-8-11)18-14(20)19(21)9-12(16)10-4-2-1-3-5-10/h1-8,12,21H,9H2,(H,17,18,20).
What are the key properties of 3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea?
3-(5-bromo-2-pyridinyl)-1-(2-fluoro-2-phenylethyl)-1-sulfanylurea has a molecular weight of 370.25 g/mol, XLogP of 4.23, 4 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-(2-fluoro-2-phenylethyl)-1-sulfanylurea is sourced from PubChem (CID 57203221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).