N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide

C13H18INOS — CID 107860038

IUPACN-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC(CI)C(C)C
InChIInChI=1S/C13H18INOS/c1-9(2)11(8-14)15-13(16)10-6-4-5-7-12(10)17-3/h4-7,9,11H,8H2,1-3H3,(H,15,16)
InChIKeyGZODYWVUFIMBLS-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.60
Rot. Bonds5

About N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide

N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide (PubChem CID 107860038) has the molecular formula C13H18INOS and a molecular weight of 363.26 g/mol. Its IUPAC name is N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide
PubChem CID107860038
Molecular FormulaC13H18INOS
Molecular Weight363.26 g/mol
Exact Mass363.02
IUPAC NameN-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC(CI)C(C)C
InChIInChI=1S/C13H18INOS/c1-9(2)11(8-14)15-13(16)10-6-4-5-7-12(10)17-3/h4-7,9,11H,8H2,1-3H3,(H,15,16)
InChIKeyGZODYWVUFIMBLS-UHFFFAOYSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide 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-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylsulfanylbenzamide
CID 79252526
N-[(2R)-1-aminopropan-2-yl]-2-methylsulfanylbenzamide
CID 104873008
3-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-2-methylbenzamide
CID 107859822
2-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859993
N-(1-chloropropan-2-yl)-2-methylsulfanylbenzamide
CID 114299364
2-chloro-N-(1-iodo-3-methylbutan-2-yl)-3-methylbenzamide
CID 107859884
3-bromo-2-chloro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107860048
N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methylsulfanylbenzamide
CID 79206171
2,6-dihydroxy-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859798
N-(2,2-dimethyl-1-phenylpropyl)-2-methylsulfanylbenzamide
CID 112820701
2-methylsulfanyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 39964497
(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 61137536

Frequently Asked Questions

What is the IUPAC name of N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide (CID 107860038) is N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NC(CI)C(C)C.
What is the InChIKey of N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide?
The InChIKey is GZODYWVUFIMBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INOS/c1-9(2)11(8-14)15-13(16)10-6-4-5-7-12(10)17-3/h4-7,9,11H,8H2,1-3H3,(H,15,16).
What are the key properties of N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide?
N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide has a molecular weight of 363.26 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-iodo-3-methylbutan-2-yl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 107860038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).