N-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide

C13H19BrN2OS — CID 107748731

IUPACN-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide
SMILESCC(C)C(C)SCC(=O)Nc1ccc(N)cc1Br
InChIInChI=1S/C13H19BrN2OS/c1-8(2)9(3)18-7-13(17)16-12-5-4-10(15)6-11(12)14/h4-6,8-9H,7,15H2,1-3H3,(H,16,17)
InChIKeyCHVAYLUUIWVVML-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.75
Rot. Bonds5

About N-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide

N-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide (PubChem CID 107748731) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is N-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide
PubChem CID107748731
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC NameN-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide
SMILESCC(C)C(C)SCC(=O)Nc1ccc(N)cc1Br
InChIInChI=1S/C13H19BrN2OS/c1-8(2)9(3)18-7-13(17)16-12-5-4-10(15)6-11(12)14/h4-6,8-9H,7,15H2,1-3H3,(H,16,17)
InChIKeyCHVAYLUUIWVVML-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
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

N-(5-amino-2-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide
CID 107748768
N-(4-amino-2-bromophenyl)-3-methylpentanamide
CID 114873501
N-(4-amino-2-bromophenyl)pentanamide
CID 43549447
N-(4-amino-2-bromophenyl)butanamide
CID 43549445
N-(4-amino-2-bromophenyl)-2-methylbutanamide
CID 43549561
N-(2,4-dibromophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695482
2-(4-amino-2-bromophenyl)sulfanyl-N-(2-bromophenyl)acetamide
CID 82841973
N-(4-amino-2-bromophenyl)-2-(2-methylimidazol-1-yl)acetamide
CID 43376146
N-(4-amino-2-bromophenyl)-2-(2-butoxyethoxy)acetamide
CID 43376800
N-(4-amino-2-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43376162
N-(4-amino-2-bromophenyl)-2-ethylhexanamide
CID 43549454
N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244444

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide?
The IUPAC name of N-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide (CID 107748731) is N-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide is CC(C)C(C)SCC(=O)Nc1ccc(N)cc1Br.
What is the InChIKey of N-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide?
The InChIKey is CHVAYLUUIWVVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-8(2)9(3)18-7-13(17)16-12-5-4-10(15)6-11(12)14/h4-6,8-9H,7,15H2,1-3H3,(H,16,17).
What are the key properties of N-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide?
N-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide has a molecular weight of 331.28 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-bromophenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide is sourced from PubChem (CID 107748731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).