1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea

C15H11FN4S — CID 972588

IUPAC1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea
SMILESFc1ccc(NC(=S)Nc2ccc3nccnc3c2)cc1
InChIInChI=1S/C15H11FN4S/c16-10-1-3-11(4-2-10)19-15(21)20-12-5-6-13-14(9-12)18-8-7-17-13/h1-9H,(H2,19,20,21)
InChIKeyPTEDSCHBRIHXPK-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.58
Rot. Bonds2

About 1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea

1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea (PubChem CID 972588) has the molecular formula C15H11FN4S and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea
PubChem CID972588
Molecular FormulaC15H11FN4S
Molecular Weight298.35 g/mol
Exact Mass298.07
IUPAC Name1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea
SMILESFc1ccc(NC(=S)Nc2ccc3nccnc3c2)cc1
InChIInChI=1S/C15H11FN4S/c16-10-1-3-11(4-2-10)19-15(21)20-12-5-6-13-14(9-12)18-8-7-17-13/h1-9H,(H2,19,20,21)
InChIKeyPTEDSCHBRIHXPK-UHFFFAOYSA-N
XLogP3.58
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.58
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-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea (CID 972588) is 1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea is Fc1ccc(NC(=S)Nc2ccc3nccnc3c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea?
The InChIKey is PTEDSCHBRIHXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4S/c16-10-1-3-11(4-2-10)19-15(21)20-12-5-6-13-14(9-12)18-8-7-17-13/h1-9H,(H2,19,20,21).
What are the key properties of 1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea?
1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea has a molecular weight of 298.35 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-quinoxalin-6-ylthiourea is sourced from PubChem (CID 972588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).