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

C23H24N2O7S — CID 28688517

IUPACN-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C23H24N2O7S/c1-28-18-11-14(5-7-16(18)17-8-6-15(12-26)32-17)24-23(33)25-22(27)13-9-19(29-2)21(31-4)20(10-13)30-3/h5-11,26H,12H2,1-4H3,(H2,24,25,27,33)
InChIKeyWPWFTFWSNDUKCZ-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.60
Rot. Bonds8

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

N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 28688517) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID28688517
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC NameN-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C23H24N2O7S/c1-28-18-11-14(5-7-16(18)17-8-6-15(12-26)32-17)24-23(33)25-22(27)13-9-19(29-2)21(31-4)20(10-13)30-3/h5-11,26H,12H2,1-4H3,(H2,24,25,27,33)
InChIKeyWPWFTFWSNDUKCZ-UHFFFAOYSA-N
XLogP3.60
TPSA111.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
CID 28686922
3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28688107
5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 28687745
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17098464
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 28688490
2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28687069
3,5-dichloro-N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 28688129
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-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28686845
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688510
4-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687236

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 28688517) is N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1-c1ccc(CO)o1.
What is the InChIKey of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is WPWFTFWSNDUKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-28-18-11-14(5-7-16(18)17-8-6-15(12-26)32-17)24-23(33)25-22(27)13-9-19(29-2)21(31-4)20(10-13)30-3/h5-11,26H,12H2,1-4H3,(H2,24,25,27,33).
What are the key properties of N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 472.52 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 28688517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).