N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

C23H24N2O6S — CID 28688510

IUPACN-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)cc(OC)c1OC
InChIInChI=1S/C23H24N2O6S/c1-13-5-6-14(18-8-7-16(12-26)31-18)9-17(13)24-23(32)25-22(27)15-10-19(28-2)21(30-4)20(11-15)29-3/h5-11,26H,12H2,1-4H3,(H2,24,25,27,32)
InChIKeyVKWPTMVJEQZTNR-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.90
Rot. Bonds7

About N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 28688510) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID28688510
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC NameN-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)cc(OC)c1OC
InChIInChI=1S/C23H24N2O6S/c1-13-5-6-14(18-8-7-16(12-26)31-18)9-17(13)24-23(32)25-22(27)15-10-19(28-2)21(30-4)20(11-15)29-3/h5-11,26H,12H2,1-4H3,(H2,24,25,27,32)
InChIKeyVKWPTMVJEQZTNR-UHFFFAOYSA-N
XLogP3.90
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 28688126
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28686841
4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28687208
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3,4,5-trimethoxybenzamide
CID 28674937
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 28688538
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688517
3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28687860
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 28687406
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 28688537
2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide
CID 43866285
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 28688628

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 28688510) is N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2C)cc(OC)c1OC.
What is the InChIKey of N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is VKWPTMVJEQZTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-13-5-6-14(18-8-7-16(12-26)31-18)9-17(13)24-23(32)25-22(27)15-10-19(28-2)21(30-4)20(11-15)29-3/h5-11,26H,12H2,1-4H3,(H2,24,25,27,32).
What are the key properties of N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 456.52 g/mol, XLogP of 3.90, 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-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 28688510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).