[3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione

C13H17BrN2OS — CID 685225

IUPAC[3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione
SMILESCN(C)c1ccc(C(=S)N2CCOCC2)cc1Br
InChIInChI=1S/C13H17BrN2OS/c1-15(2)12-4-3-10(9-11(12)14)13(18)16-5-7-17-8-6-16/h3-4,9H,5-8H2,1-2H3
InChIKeyNHGYAWZTGZBJHT-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.52
Rot. Bonds2

About [3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione

[3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione (PubChem CID 685225) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is [3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name[3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione
PubChem CID685225
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name[3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione
SMILESCN(C)c1ccc(C(=S)N2CCOCC2)cc1Br
InChIInChI=1S/C13H17BrN2OS/c1-15(2)12-4-3-10(9-11(12)14)13(18)16-5-7-17-8-6-16/h3-4,9H,5-8H2,1-2H3
InChIKeyNHGYAWZTGZBJHT-UHFFFAOYSA-N
XLogP2.52
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
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 [3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione?
The IUPAC name of [3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione (CID 685225) is [3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione.
What is the SMILES notation for [3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione?
The canonical SMILES for [3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione is CN(C)c1ccc(C(=S)N2CCOCC2)cc1Br.
What is the InChIKey of [3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione?
The InChIKey is NHGYAWZTGZBJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-15(2)12-4-3-10(9-11(12)14)13(18)16-5-7-17-8-6-16/h3-4,9H,5-8H2,1-2H3.
What are the key properties of [3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione?
[3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione has a molecular weight of 329.26 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(dimethylamino)phenyl]-morpholin-4-ylmethanethione is sourced from PubChem (CID 685225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).