[5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione

C15H14BrNO2S — CID 1227689

IUPAC[5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione
SMILESS=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCOCC1
InChIInChI=1S/C15H14BrNO2S/c16-12-3-1-11(2-4-12)13-5-6-14(19-13)15(20)17-7-9-18-10-8-17/h1-6H,7-10H2
InChIKeyKNKOSBLAZUXOAT-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.72
Rot. Bonds2

About [5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione

[5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione (PubChem CID 1227689) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is [5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name[5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione
PubChem CID1227689
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name[5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione
SMILESS=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCOCC1
InChIInChI=1S/C15H14BrNO2S/c16-12-3-1-11(2-4-12)13-5-6-14(19-13)15(20)17-7-9-18-10-8-17/h1-6H,7-10H2
InChIKeyKNKOSBLAZUXOAT-UHFFFAOYSA-N
XLogP3.72
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_amide_A(6)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione?
The IUPAC name of [5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione (CID 1227689) is [5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione.
What is the SMILES notation for [5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione?
The canonical SMILES for [5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione is S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCOCC1.
What is the InChIKey of [5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione?
The InChIKey is KNKOSBLAZUXOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c16-12-3-1-11(2-4-12)13-5-6-14(19-13)15(20)17-7-9-18-10-8-17/h1-6H,7-10H2.
What are the key properties of [5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione?
[5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione has a molecular weight of 352.25 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)furan-2-yl]-morpholin-4-ylmethanethione is sourced from PubChem (CID 1227689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).