5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide

C13H16BrIN2OS — CID 106325742

IUPAC5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCSCC1)c1cc(Br)ccc1I
InChIInChI=1S/C13H16BrIN2OS/c14-10-1-2-12(15)11(9-10)13(18)16-3-4-17-5-7-19-8-6-17/h1-2,9H,3-8H2,(H,16,18)
InChIKeyQCHQCEIQDAWBII-UHFFFAOYSA-N
MW455.16 g/mol
LogP2.83
Rot. Bonds4

About 5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide

5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide (PubChem CID 106325742) has the molecular formula C13H16BrIN2OS and a molecular weight of 455.16 g/mol. Its IUPAC name is 5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide
PubChem CID106325742
Molecular FormulaC13H16BrIN2OS
Molecular Weight455.16 g/mol
Exact Mass453.92
IUPAC Name5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCSCC1)c1cc(Br)ccc1I
InChIInChI=1S/C13H16BrIN2OS/c14-10-1-2-12(15)11(9-10)13(18)16-3-4-17-5-7-19-8-6-17/h1-2,9H,3-8H2,(H,16,18)
InChIKeyQCHQCEIQDAWBII-UHFFFAOYSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.16
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-iodo-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 113219048
5-bromo-2-iodo-N-[2-(methylamino)ethyl]benzamide
CID 103806278
2-bromo-5-methyl-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 113259150
2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid
CID 106305212
2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 107325487
5-bromo-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide
CID 47100697
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 79713946
4-bromo-1-ethyl-N-(2-thiomorpholin-4-ylethyl)pyrrole-2-carboxamide
CID 103659281
5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107303210
2-amino-4-bromo-N-(2-piperidin-1-ylethyl)benzamide
CID 79723555

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide?
The IUPAC name of 5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide (CID 106325742) is 5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide.
What is the SMILES notation for 5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide?
The canonical SMILES for 5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide is O=C(NCCN1CCSCC1)c1cc(Br)ccc1I.
What is the InChIKey of 5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide?
The InChIKey is QCHQCEIQDAWBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrIN2OS/c14-10-1-2-12(15)11(9-10)13(18)16-3-4-17-5-7-19-8-6-17/h1-2,9H,3-8H2,(H,16,18).
What are the key properties of 5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide?
5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide has a molecular weight of 455.16 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide is sourced from PubChem (CID 106325742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).