N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide

C20H22N2O2S — CID 126234591

IUPACN-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
SMILESCc1cccc(NC(=O)COc2ccc(C(=S)N3CCCC3)cc2)c1
InChIInChI=1S/C20H22N2O2S/c1-15-5-4-6-17(13-15)21-19(23)14-24-18-9-7-16(8-10-18)20(25)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3,(H,21,23)
InChIKeyYISZACZPOVUVAQ-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.78
Rot. Bonds5

About N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide

N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide (PubChem CID 126234591) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
PubChem CID126234591
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
SMILESCc1cccc(NC(=O)COc2ccc(C(=S)N3CCCC3)cc2)c1
InChIInChI=1S/C20H22N2O2S/c1-15-5-4-6-17(13-15)21-19(23)14-24-18-9-7-16(8-10-18)20(25)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3,(H,21,23)
InChIKeyYISZACZPOVUVAQ-UHFFFAOYSA-N
XLogP3.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 126245971
2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126247714
N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126227959
N-(4-fluorophenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 2204732
N-(2,5-dimethylpyrrol-1-yl)-4-[2-(3-methylanilino)-2-oxoethoxy]benzamide
CID 9252560
2-[4-(azocane-1-carbonyl)phenoxy]-N-(3-methoxyphenyl)acetamide
CID 51145616
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
2-[4-(hydroxymethyl)phenoxy]-N-(3-methylphenyl)acetamide
CID 28561560
3-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164547
2-[4-[(3-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126267882
2-[4-[(1R)-1-hydroxyethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 63364236
N-[3-(azepane-1-carbonyl)phenyl]-2-(4-ethylphenoxy)acetamide
CID 26159338

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide (CID 126234591) is N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide is Cc1cccc(NC(=O)COc2ccc(C(=S)N3CCCC3)cc2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide?
The InChIKey is YISZACZPOVUVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-15-5-4-6-17(13-15)21-19(23)14-24-18-9-7-16(8-10-18)20(25)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3,(H,21,23).
What are the key properties of N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide?
N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide has a molecular weight of 354.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide is sourced from PubChem (CID 126234591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).