N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide

C22H22N2O5S — CID 28688628

IUPACN-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCOc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)COc1ccccc1C
InChIInChI=1S/C22H22N2O5S/c1-14-5-3-4-6-18(14)28-13-21(26)24-22(30)23-17-11-15(7-9-20(17)27-2)19-10-8-16(12-25)29-19/h3-11,25H,12-13H2,1-2H3,(H2,23,24,26,30)
InChIKeyAOJXKCMGOVXJKL-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.65
Rot. Bonds7

About N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide

N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (PubChem CID 28688628) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
PubChem CID28688628
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC NameN-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCOc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)COc1ccccc1C
InChIInChI=1S/C22H22N2O5S/c1-14-5-3-4-6-18(14)28-13-21(26)24-22(30)23-17-11-15(7-9-20(17)27-2)19-10-8-16(12-25)29-19/h3-11,25H,12-13H2,1-2H3,(H2,23,24,26,30)
InChIKeyAOJXKCMGOVXJKL-UHFFFAOYSA-N
XLogP3.65
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenoxy)-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]acetamide
CID 28675745
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 28688538
2-(2,4-dichlorophenoxy)-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]acetamide
CID 28676244
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688510
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 17100301
2-(2-chlorophenoxy)-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]acetamide
CID 28676829
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-4-methylbenzamide
CID 28666764
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 28669452
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3,4,5-trimethoxybenzamide
CID 28674937
N-[(2-fluorophenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 833807
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 17104860

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (CID 28688628) is N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)COc1ccccc1C.
What is the InChIKey of N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is AOJXKCMGOVXJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-14-5-3-4-6-18(14)28-13-21(26)24-22(30)23-17-11-15(7-9-20(17)27-2)19-10-8-16(12-25)29-19/h3-11,25H,12-13H2,1-2H3,(H2,23,24,26,30).
What are the key properties of N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 426.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 28688628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).