2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide

C20H17BrN2O4S — CID 28687069

IUPAC2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccccc2Br)ccc1-c1ccc(CO)o1
InChIInChI=1S/C20H17BrN2O4S/c1-26-18-10-12(6-8-15(18)17-9-7-13(11-24)27-17)22-20(28)23-19(25)14-4-2-3-5-16(14)21/h2-10,24H,11H2,1H3,(H2,22,23,25,28)
InChIKeyGYHPFACRYJDIKT-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.34
Rot. Bonds5

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

2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide (PubChem CID 28687069) has the molecular formula C20H17BrN2O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is 2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
PubChem CID28687069
Molecular FormulaC20H17BrN2O4S
Molecular Weight461.34 g/mol
Exact Mass460.01
IUPAC Name2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccccc2Br)ccc1-c1ccc(CO)o1
InChIInChI=1S/C20H17BrN2O4S/c1-26-18-10-12(6-8-15(18)17-9-7-13(11-24)27-17)22-20(28)23-19(25)14-4-2-3-5-16(14)21/h2-10,24H,11H2,1H3,(H2,22,23,25,28)
InChIKeyGYHPFACRYJDIKT-UHFFFAOYSA-N
XLogP4.34
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-2,4-dimethoxybenzamide
CID 17098464
5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 28687745
2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 3941251
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-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 28687458
2-fluoro-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]benzamide
CID 28667056
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28686845
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylpentanamide
CID 28686777
4-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687236
3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687116
3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28688107

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide (CID 28687069) is 2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide is COc1cc(NC(=S)NC(=O)c2ccccc2Br)ccc1-c1ccc(CO)o1.
What is the InChIKey of 2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide?
The InChIKey is GYHPFACRYJDIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4S/c1-26-18-10-12(6-8-15(18)17-9-7-13(11-24)27-17)22-20(28)23-19(25)14-4-2-3-5-16(14)21/h2-10,24H,11H2,1H3,(H2,22,23,25,28).
What are the key properties of 2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide?
2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide has a molecular weight of 461.34 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 28687069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).