N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide

C22H22N2O6S — CID 28688538

IUPACN-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2OC)c1
InChIInChI=1S/C22H22N2O6S/c1-27-16-8-14(9-17(11-16)28-2)21(26)24-22(31)23-18-10-13(4-6-20(18)29-3)19-7-5-15(12-25)30-19/h4-11,25H,12H2,1-3H3,(H2,23,24,26,31)
InChIKeyXCCNGQGLLOEJBO-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.59
Rot. Bonds7

About N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide

N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 28688538) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
PubChem CID28688538
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC NameN-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2OC)c1
InChIInChI=1S/C22H22N2O6S/c1-27-16-8-14(9-17(11-16)28-2)21(26)24-22(31)23-18-10-13(4-6-20(18)29-3)19-7-5-15(12-25)30-19/h4-11,25H,12H2,1-3H3,(H2,23,24,26,31)
InChIKeyXCCNGQGLLOEJBO-UHFFFAOYSA-N
XLogP3.59
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 28688537
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688510
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3,4,5-trimethoxybenzamide
CID 28674937
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-4-methylbenzamide
CID 28666764
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 28687406
3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 28688126
4-bromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]benzamide
CID 28667739
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28686841
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 28688628
4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28687208
3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 28687341
4-[(2R)-butan-2-yl]oxy-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]benzamide
CID 28672946

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide (CID 28688538) is N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2OC)c1.
What is the InChIKey of N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The InChIKey is XCCNGQGLLOEJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-27-16-8-14(9-17(11-16)28-2)21(26)24-22(31)23-18-10-13(4-6-20(18)29-3)19-7-5-15(12-25)30-19/h4-11,25H,12H2,1-3H3,(H2,23,24,26,31).
What are the key properties of N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide?
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 442.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 28688538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).