N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide

C11H20BrNOS — CID 106143446

IUPACN-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide
SMILESCC(C)(CCBr)CNC(=O)C1CCSC1
InChIInChI=1S/C11H20BrNOS/c1-11(2,4-5-12)8-13-10(14)9-3-6-15-7-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyRTHJKQZUGSRZCO-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.67
Rot. Bonds5

About N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide

N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide (PubChem CID 106143446) has the molecular formula C11H20BrNOS and a molecular weight of 294.26 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide
PubChem CID106143446
Molecular FormulaC11H20BrNOS
Molecular Weight294.26 g/mol
Exact Mass293.04
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide
SMILESCC(C)(CCBr)CNC(=O)C1CCSC1
InChIInChI=1S/C11H20BrNOS/c1-11(2,4-5-12)8-13-10(14)9-3-6-15-7-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyRTHJKQZUGSRZCO-UHFFFAOYSA-N
XLogP2.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.67
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)thiolane-3-carboxamide 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)-2-(thian-4-yl)acetamide
CID 106143717
N-(2,3-dihydroxy-2-methylpropyl)thiolane-3-carboxamide
CID 66170496
N-(2-amino-2-ethylbutyl)thiolane-3-carboxamide
CID 115305764
N-(5-bromo-2,2-dimethylpentyl)-4-methylcyclohexane-1-carboxamide
CID 114149740
N-(2-oxopropyl)thiolane-3-carboxamide
CID 64997229
N-(5-bromo-2,2-dimethylpentyl)oxane-4-carboxamide
CID 106145377
N-(4-hydroxy-2,2-dimethylbutyl)cyclopentanecarboxamide
CID 103772299
N-(2-methylpropyl)thiolane-3-carboxamide
CID 64592330
N-(4-hydroxy-2,2-dimethylbutyl)cyclohexanecarboxamide
CID 103772539
N-(2-amino-2-ethylbutyl)thiane-4-carboxamide
CID 119643378
N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide
CID 106145391
N-(4-bromo-2,2-dimethylbutyl)-2-ethyloxolane-3-carboxamide
CID 106143568

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide (CID 106143446) is N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide is CC(C)(CCBr)CNC(=O)C1CCSC1.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide?
The InChIKey is RTHJKQZUGSRZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNOS/c1-11(2,4-5-12)8-13-10(14)9-3-6-15-7-9/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide?
N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide has a molecular weight of 294.26 g/mol, XLogP of 2.67, 5 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)thiolane-3-carboxamide is sourced from PubChem (CID 106143446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).