N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide

C22H21ClN2O3S — CID 54860378

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C22H21ClN2O3S/c1-2-15-3-9-18(10-4-15)27-14-21(26)25-22(29)24-13-19-11-12-20(28-19)16-5-7-17(23)8-6-16/h3-12H,2,13-14H2,1H3,(H2,24,25,26,29)
InChIKeyRSNBFPWPLILFDK-UHFFFAOYSA-N
MW428.94 g/mol
LogP4.73
Rot. Bonds7

About N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide

N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide (PubChem CID 54860378) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide
PubChem CID54860378
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C22H21ClN2O3S/c1-2-15-3-9-18(10-4-15)27-14-21(26)25-22(29)24-13-19-11-12-20(28-19)16-5-7-17(23)8-6-16/h3-12H,2,13-14H2,1H3,(H2,24,25,26,29)
InChIKeyRSNBFPWPLILFDK-UHFFFAOYSA-N
XLogP4.73
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860262
2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860411
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide
CID 54860237
2-(4-chloro-3,5-dimethylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]acetamide
CID 54859110
5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide
CID 10884485
2-(2-acetamidophenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]acetamide
CID 29346676
N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
CID 54860373
2-(2-acetyl-4-fluorophenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]acetamide
CID 112771182
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide
CID 17334292
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17334498
3-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioylamino]propyl-dimethylazanium
CID 9217355
5-(4-chlorophenyl)-N-[2-(4-propylphenoxy)ethyl]furan-2-carboxamide
CID 4919266

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide (CID 54860378) is N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide is CCc1ccc(OCC(=O)NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide?
The InChIKey is RSNBFPWPLILFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-2-15-3-9-18(10-4-15)27-14-21(26)25-22(29)24-13-19-11-12-20(28-19)16-5-7-17(23)8-6-16/h3-12H,2,13-14H2,1H3,(H2,24,25,26,29).
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide?
N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide has a molecular weight of 428.94 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide is sourced from PubChem (CID 54860378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).