N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide

C13H24BrNOS — CID 106143717

IUPACN-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide
SMILESCC(C)(CCBr)CNC(=O)CC1CCSCC1
InChIInChI=1S/C13H24BrNOS/c1-13(2,5-6-14)10-15-12(16)9-11-3-7-17-8-4-11/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyMGVDGPJCIGMWCA-UHFFFAOYSA-N
MW322.31 g/mol
LogP3.45
Rot. Bonds6

About N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide

N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide (PubChem CID 106143717) has the molecular formula C13H24BrNOS and a molecular weight of 322.31 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide
PubChem CID106143717
Molecular FormulaC13H24BrNOS
Molecular Weight322.31 g/mol
Exact Mass321.08
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide
SMILESCC(C)(CCBr)CNC(=O)CC1CCSCC1
InChIInChI=1S/C13H24BrNOS/c1-13(2,5-6-14)10-15-12(16)9-11-3-7-17-8-4-11/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyMGVDGPJCIGMWCA-UHFFFAOYSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide 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-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide
CID 106143446
N-(5-amino-2,2-dimethylpentyl)-2-cyclopropylacetamide
CID 106140404
N-(4-bromo-2,2-dimethylbutyl)-2-(oxolan-2-yl)acetamide
CID 106143879
methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate
CID 80708805
N-(3-chlorobutyl)-2-(thian-4-yl)acetamide
CID 83137171
N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide
CID 106134576
N-(3-amino-2,2-dimethylpropyl)-2-(oxan-4-yl)acetamide
CID 175659475
N-(2-bromo-4-methylpentyl)-2-(thian-4-yl)acetamide
CID 107157564
N-(4-chloropentyl)-2-(thian-4-yl)acetamide
CID 106129807
N-propan-2-yl-2-(thian-4-yl)acetamide
CID 80708318
N-(2-amino-2-methylpropyl)-2-(oxan-4-yl)acetamide
CID 110834377
N-(5-hydroxy-2,2-dimethylpentyl)-2-pyrrolidin-3-ylacetamide
CID 106148292

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide (CID 106143717) is N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide is CC(C)(CCBr)CNC(=O)CC1CCSCC1.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide?
The InChIKey is MGVDGPJCIGMWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNOS/c1-13(2,5-6-14)10-15-12(16)9-11-3-7-17-8-4-11/h11H,3-10H2,1-2H3,(H,15,16).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide?
N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide has a molecular weight of 322.31 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 106143717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).