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2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide

C18H19BrN2OS — CID 49005061

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1CN1CCSCC1)c1ccccc1Br
InChIInChI=1S/C18H19BrN2OS/c19-16-7-3-2-6-15(16)18(22)20-17-8-4-1-5-14(17)13-21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22)
InChIKeyUSBCOWCHJIQMBQ-UHFFFAOYSA-N
MW391.33 g/mol
LogP4.25
Rot. Bonds4

About 2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide

2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 49005061) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is 2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide
PubChem CID49005061
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1CN1CCSCC1)c1ccccc1Br
InChIInChI=1S/C18H19BrN2OS/c19-16-7-3-2-6-15(16)18(22)20-17-8-4-1-5-14(17)13-21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22)
InChIKeyUSBCOWCHJIQMBQ-UHFFFAOYSA-N
XLogP4.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide (CID 49005061) is 2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide is O=C(Nc1ccccc1CN1CCSCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide?
The InChIKey is USBCOWCHJIQMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2OS/c19-16-7-3-2-6-15(16)18(22)20-17-8-4-1-5-14(17)13-21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22).
What are the key properties of 2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide?
2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 391.33 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 49005061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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