2-(4-bromophenyl)-1-morpholin-4-ylethanethione

C12H14BrNOS — CID 582517

IUPAC2-(4-bromophenyl)-1-morpholin-4-ylethanethione
SMILESS=C(Cc1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C12H14BrNOS/c13-11-3-1-10(2-4-11)9-12(16)14-5-7-15-8-6-14/h1-4H,5-9H2
InChIKeyATAIOLZLNJVXLP-UHFFFAOYSA-N
MW300.22 g/mol
LogP2.65
Rot. Bonds2

About 2-(4-bromophenyl)-1-morpholin-4-ylethanethione

2-(4-bromophenyl)-1-morpholin-4-ylethanethione (PubChem CID 582517) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-morpholin-4-ylethanethione.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-morpholin-4-ylethanethione
PubChem CID582517
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name2-(4-bromophenyl)-1-morpholin-4-ylethanethione
SMILESS=C(Cc1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C12H14BrNOS/c13-11-3-1-10(2-4-11)9-12(16)14-5-7-15-8-6-14/h1-4H,5-9H2
InChIKeyATAIOLZLNJVXLP-UHFFFAOYSA-N
XLogP2.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(4-bromophenyl)-1-morpholin-4-ylethanethione?
The IUPAC name of 2-(4-bromophenyl)-1-morpholin-4-ylethanethione (CID 582517) is 2-(4-bromophenyl)-1-morpholin-4-ylethanethione.
What is the SMILES notation for 2-(4-bromophenyl)-1-morpholin-4-ylethanethione?
The canonical SMILES for 2-(4-bromophenyl)-1-morpholin-4-ylethanethione is S=C(Cc1ccc(Br)cc1)N1CCOCC1.
What is the InChIKey of 2-(4-bromophenyl)-1-morpholin-4-ylethanethione?
The InChIKey is ATAIOLZLNJVXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c13-11-3-1-10(2-4-11)9-12(16)14-5-7-15-8-6-14/h1-4H,5-9H2.
What are the key properties of 2-(4-bromophenyl)-1-morpholin-4-ylethanethione?
2-(4-bromophenyl)-1-morpholin-4-ylethanethione has a molecular weight of 300.22 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-morpholin-4-ylethanethione is sourced from PubChem (CID 582517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).