N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide

C13H17BrN2OS — CID 107165940

IUPACN-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide
SMILESO=C(CNCC1CCSC1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2OS/c14-11-1-3-12(4-2-11)16-13(17)8-15-7-10-5-6-18-9-10/h1-4,10,15H,5-9H2,(H,16,17)
InChIKeyLGYWLECTIXEYSS-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.73
Rot. Bonds5

About N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide

N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide (PubChem CID 107165940) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide
PubChem CID107165940
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide
SMILESO=C(CNCC1CCSC1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2OS/c14-11-1-3-12(4-2-11)16-13(17)8-15-7-10-5-6-18-9-10/h1-4,10,15H,5-9H2,(H,16,17)
InChIKeyLGYWLECTIXEYSS-UHFFFAOYSA-N
XLogP2.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide (CID 107165940) is N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide is O=C(CNCC1CCSC1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide?
The InChIKey is LGYWLECTIXEYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c14-11-1-3-12(4-2-11)16-13(17)8-15-7-10-5-6-18-9-10/h1-4,10,15H,5-9H2,(H,16,17).
What are the key properties of N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide?
N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide has a molecular weight of 329.26 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(thiolan-3-ylmethylamino)acetamide is sourced from PubChem (CID 107165940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).