N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide

C22H22N2O6S — CID 17098464

IUPACN-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(OC)c2)c(OC)c1
InChIInChI=1S/C22H22N2O6S/c1-27-14-5-8-17(20(11-14)29-3)21(26)24-22(31)23-13-4-7-16(19(10-13)28-2)18-9-6-15(12-25)30-18/h4-11,25H,12H2,1-3H3,(H2,23,24,26,31)
InChIKeySNBMBUXZJQKIAS-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.59
Rot. Bonds7

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

N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide (PubChem CID 17098464) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide
PubChem CID17098464
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC NameN-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(OC)c2)c(OC)c1
InChIInChI=1S/C22H22N2O6S/c1-27-14-5-8-17(20(11-14)29-3)21(26)24-22(31)23-13-4-7-16(19(10-13)28-2)18-9-6-15(12-25)30-18/h4-11,25H,12H2,1-3H3,(H2,23,24,26,31)
InChIKeySNBMBUXZJQKIAS-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'}

Analyze N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide 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

5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 28687745
2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28687069
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688517
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
CID 28686922
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3,5-dimethoxybenzamide
CID 28675012
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide
CID 28686777
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-2-(4-methoxyphenoxy)acetamide
CID 28676973
3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28688107
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 28687458
N-[(4-acetamidophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17274760
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28686845
N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 4004013

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide (CID 17098464) is N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(OC)c2)c(OC)c1.
What is the InChIKey of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide?
The InChIKey is SNBMBUXZJQKIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-27-14-5-8-17(20(11-14)29-3)21(26)24-22(31)23-13-4-7-16(19(10-13)28-2)18-9-6-15(12-25)30-18/h4-11,25H,12H2,1-3H3,(H2,23,24,26,31).
What are the key properties of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide?
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-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-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 17098464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).