N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide

C12H16BrNOS — CID 114308012

IUPACN-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide
SMILESCC(C)(CBr)NC(=O)CSc1ccccc1
InChIInChI=1S/C12H16BrNOS/c1-12(2,9-13)14-11(15)8-16-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,15)
InChIKeyKIVLKUYCYAYTMY-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.07
Rot. Bonds5

About N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide

N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide (PubChem CID 114308012) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide
PubChem CID114308012
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide
SMILESCC(C)(CBr)NC(=O)CSc1ccccc1
InChIInChI=1S/C12H16BrNOS/c1-12(2,9-13)14-11(15)8-16-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,15)
InChIKeyKIVLKUYCYAYTMY-UHFFFAOYSA-N
XLogP3.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-bromo-2-methylpropan-2-yl)-2-phenylacetamide
CID 114307896
2-(4-bromophenyl)sulfanyl-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43390574
N-[3-(aminomethyl)pentan-3-yl]-2-phenylsulfanylacetamide
CID 63887570
2-phenylsulfanylacetohydrazide
CID 7037418
3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43467436
2-(4-hydroxyphenyl)sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 47298335
N-(1-bromo-2-methylpropan-2-yl)benzamide
CID 114308136
N-(3-bromopropyl)-2-phenylsulfanylacetamide
CID 69178614
N-(2-methyl-4-phenylsulfanylbutan-2-yl)acetamide
CID 10633640
2-(4-chlorophenyl)sulfanyl-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 94844150
N-[(2R)-1-hydroxypropan-2-yl]-2-phenylsulfanylacetamide
CID 79031593
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide (CID 114308012) is N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide is CC(C)(CBr)NC(=O)CSc1ccccc1.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide?
The InChIKey is KIVLKUYCYAYTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-12(2,9-13)14-11(15)8-16-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,15).
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide?
N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide has a molecular weight of 302.24 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 114308012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).