3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide

C13H19BrN2OS — CID 107873145

IUPAC3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide
SMILESCCSCC(C)NC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H19BrN2OS/c1-4-18-7-8(2)16-13(17)11-5-10(14)6-12(15)9(11)3/h5-6,8H,4,7,15H2,1-3H3,(H,16,17)
InChIKeyBCEUDOUPHNWEFE-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.21
Rot. Bonds5

About 3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide

3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide (PubChem CID 107873145) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide
PubChem CID107873145
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide
SMILESCCSCC(C)NC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H19BrN2OS/c1-4-18-7-8(2)16-13(17)11-5-10(14)6-12(15)9(11)3/h5-6,8H,4,7,15H2,1-3H3,(H,16,17)
InChIKeyBCEUDOUPHNWEFE-UHFFFAOYSA-N
XLogP3.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.21
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-amino-5-bromo-N-butan-2-yl-2-methylbenzamide
CID 107871970
3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 114011389
3-amino-5-bromo-2-methyl-N-(6-methylheptan-2-yl)benzamide
CID 107872350
4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide
CID 115686786
3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 113498897
3-amino-5-bromo-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 107872241
3-amino-5-bromo-N-(1,3-dihydroxypropan-2-yl)-2-methylbenzamide
CID 114011367
4-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 115662215
2,4-dibromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 103883078
3-amino-5-bromo-N-[1-(furan-2-yl)propan-2-yl]-2-methylbenzamide
CID 107872485
3-amino-5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-2-methylbenzamide
CID 107872505
3-amino-5-bromo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 107873229

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide?
The IUPAC name of 3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide (CID 107873145) is 3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide.
What is the SMILES notation for 3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide?
The canonical SMILES for 3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide is CCSCC(C)NC(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide?
The InChIKey is BCEUDOUPHNWEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-4-18-7-8(2)16-13(17)11-5-10(14)6-12(15)9(11)3/h5-6,8H,4,7,15H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide?
3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide has a molecular weight of 331.28 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 107873145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).