N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide

C13H17IN2OS — CID 66422026

IUPACN-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
SMILESCc1ccc(NC(=O)CC2CSCCN2)cc1I
InChIInChI=1S/C13H17IN2OS/c1-9-2-3-10(6-12(9)14)16-13(17)7-11-8-18-5-4-15-11/h2-3,6,11,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyWLHXRAWKRQBUPN-UHFFFAOYSA-N
MW376.26 g/mol
LogP2.63
Rot. Bonds3

About N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide

N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide (PubChem CID 66422026) has the molecular formula C13H17IN2OS and a molecular weight of 376.26 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
PubChem CID66422026
Molecular FormulaC13H17IN2OS
Molecular Weight376.26 g/mol
Exact Mass376.01
IUPAC NameN-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
SMILESCc1ccc(NC(=O)CC2CSCCN2)cc1I
InChIInChI=1S/C13H17IN2OS/c1-9-2-3-10(6-12(9)14)16-13(17)7-11-8-18-5-4-15-11/h2-3,6,11,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyWLHXRAWKRQBUPN-UHFFFAOYSA-N
XLogP2.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420709
N-[3-(methanesulfonamido)-4-methylphenyl]-2-thiomorpholin-3-ylacetamide
CID 119936303
N-(4-methyl-3-sulfamoylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935518
2,2-dimethyl-N-[2-methyl-5-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide;hydrochloride
CID 119938998
N-(3,5-dimethylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935026
N-[3-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide
CID 66422073
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide
CID 80519865
N-(4-tert-butylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119934945
N-(3-bromo-4-fluorophenyl)-2-thiomorpholin-3-ylacetamide
CID 115746725
3-methyl-N-[4-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]butanamide;hydrochloride
CID 119936028
N-(1H-indol-5-yl)-2-thiomorpholin-3-ylacetamide
CID 66422272
N-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939630

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide?
The IUPAC name of N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide (CID 66422026) is N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide?
The canonical SMILES for N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide is Cc1ccc(NC(=O)CC2CSCCN2)cc1I.
What is the InChIKey of N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide?
The InChIKey is WLHXRAWKRQBUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2OS/c1-9-2-3-10(6-12(9)14)16-13(17)7-11-8-18-5-4-15-11/h2-3,6,11,15H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide?
N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide has a molecular weight of 376.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide is sourced from PubChem (CID 66422026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).