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

C13H17BrN2OS — CID 80584752

IUPACN-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide
SMILESO=C(CNCC1CCCS1)Nc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2OS/c14-10-3-1-4-11(7-10)16-13(17)9-15-8-12-5-2-6-18-12/h1,3-4,7,12,15H,2,5-6,8-9H2,(H,16,17)
InChIKeyHMGSLXVXTDMYIJ-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.87
Rot. Bonds5

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

N-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide (PubChem CID 80584752) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide
PubChem CID80584752
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide
SMILESO=C(CNCC1CCCS1)Nc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2OS/c14-10-3-1-4-11(7-10)16-13(17)9-15-8-12-5-2-6-18-12/h1,3-4,7,12,15H,2,5-6,8-9H2,(H,16,17)
InChIKeyHMGSLXVXTDMYIJ-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromophenyl)-2-[(4-hydroxycyclohexyl)methylamino]acetamide
CID 106133334
N-(2,6-difluorophenyl)-2-(thiolan-2-ylmethylamino)acetamide
CID 80585451
N-(3-bromophenyl)-2-(oxan-4-ylmethylamino)acetamide
CID 63711846
N-(3-bromophenyl)-2-[(2-methylcyclopentyl)methylamino]acetamide
CID 107418146
N-(3-bromophenyl)-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81038558
N-(2-fluorophenyl)-2-(thiolan-2-ylmethylamino)acetamide
CID 80585441
N-(3-bromophenyl)-2-(2-cyclohexylethylamino)acetamide
CID 60920962
N-(2,6-dichlorophenyl)-2-(thian-2-ylmethylamino)acetamide
CID 80600328
N-(3-bromophenyl)-2-[(1-ethylpyrrolidin-3-yl)methylamino]acetamide
CID 60857365
N-(3-bromophenyl)-2-[2-[cyclopropyl(methyl)amino]ethylamino]acetamide
CID 62976482
N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80594881
N-(3-bromophenyl)-2-(2-methylprop-2-enylamino)acetamide
CID 115745377

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide?
The IUPAC name of N-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide (CID 80584752) is N-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide is O=C(CNCC1CCCS1)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide?
The InChIKey is HMGSLXVXTDMYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c14-10-3-1-4-11(7-10)16-13(17)9-15-8-12-5-2-6-18-12/h1,3-4,7,12,15H,2,5-6,8-9H2,(H,16,17).
What are the key properties of N-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide?
N-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide has a molecular weight of 329.26 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(thiolan-2-ylmethylamino)acetamide is sourced from PubChem (CID 80584752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).