1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea

C16H17BrFN3OS — CID 19703360

IUPAC1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
SMILESCCOc1cccc(F)c1CCNC(=S)Nc1ncccc1Br
InChIInChI=1S/C16H17BrFN3OS/c1-2-22-14-7-3-6-13(18)11(14)8-10-20-16(23)21-15-12(17)5-4-9-19-15/h3-7,9H,2,8,10H2,1H3,(H2,19,20,21,23)
InChIKeyZBSVTDKPJYPVPD-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.91
Rot. Bonds6

About 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea

1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea (PubChem CID 19703360) has the molecular formula C16H17BrFN3OS and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
PubChem CID19703360
Molecular FormulaC16H17BrFN3OS
Molecular Weight398.30 g/mol
Exact Mass397.03
IUPAC Name1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea
SMILESCCOc1cccc(F)c1CCNC(=S)Nc1ncccc1Br
InChIInChI=1S/C16H17BrFN3OS/c1-2-22-14-7-3-6-13(18)11(14)8-10-20-16(23)21-15-12(17)5-4-9-19-15/h3-7,9H,2,8,10H2,1H3,(H2,19,20,21,23)
InChIKeyZBSVTDKPJYPVPD-UHFFFAOYSA-N
XLogP3.91
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea (CID 19703360) is 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea is CCOc1cccc(F)c1CCNC(=S)Nc1ncccc1Br.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea?
The InChIKey is ZBSVTDKPJYPVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3OS/c1-2-22-14-7-3-6-13(18)11(14)8-10-20-16(23)21-15-12(17)5-4-9-19-15/h3-7,9H,2,8,10H2,1H3,(H2,19,20,21,23).
What are the key properties of 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea?
1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea has a molecular weight of 398.30 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 19703360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).