3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide

C12H17BrN2OS — CID 113498897

IUPAC3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
SMILESCCSCC(C)NC(=O)c1cccc(N)c1Br
InChIInChI=1S/C12H17BrN2OS/c1-3-17-7-8(2)15-12(16)9-5-4-6-10(14)11(9)13/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyQZTHRMDJBJKTRX-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.90
Rot. Bonds5

About 3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide

3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide (PubChem CID 113498897) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide.

Molecular Properties

Compound Name3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
PubChem CID113498897
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
SMILESCCSCC(C)NC(=O)c1cccc(N)c1Br
InChIInChI=1S/C12H17BrN2OS/c1-3-17-7-8(2)15-12(16)9-5-4-6-10(14)11(9)13/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyQZTHRMDJBJKTRX-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
CID 106547482
2-amino-N-(4-ethylsulfanylbutan-2-yl)benzamide
CID 115747545
N-(1-ethylsulfanylpropan-2-yl)-2,3-difluorobenzamide
CID 115662280
3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide
CID 107873145
N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
CID 115662245
3-amino-2-bromo-N-(4-hydroxy-3-methylbutan-2-yl)benzamide
CID 113484652
2,4-dibromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 103883078
4-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 115662215
3-amino-2-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 114150738
3-amino-2-bromo-N-(1-hydroxypentan-3-yl)benzamide
CID 113495433
3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid
CID 66722525
3-amino-2-ethoxy-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 113472635

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide?
The IUPAC name of 3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide (CID 113498897) is 3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide.
What is the SMILES notation for 3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide?
The canonical SMILES for 3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide is CCSCC(C)NC(=O)c1cccc(N)c1Br.
What is the InChIKey of 3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide?
The InChIKey is QZTHRMDJBJKTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-3-17-7-8(2)15-12(16)9-5-4-6-10(14)11(9)13/h4-6,8H,3,7,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide?
3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide has a molecular weight of 317.25 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide is sourced from PubChem (CID 113498897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).