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

C20H17BrN2O4S — CID 28687116

IUPAC3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1-c1ccc(CO)o1
InChIInChI=1S/C20H17BrN2O4S/c1-26-17-7-5-14(10-16(17)18-8-6-15(11-24)27-18)22-20(28)23-19(25)12-3-2-4-13(21)9-12/h2-10,24H,11H2,1H3,(H2,22,23,25,28)
InChIKeyFWVJYSIEHRNRIR-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.34
Rot. Bonds5

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

3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide (PubChem CID 28687116) has the molecular formula C20H17BrN2O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is 3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
PubChem CID28687116
Molecular FormulaC20H17BrN2O4S
Molecular Weight461.34 g/mol
Exact Mass460.01
IUPAC Name3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1-c1ccc(CO)o1
InChIInChI=1S/C20H17BrN2O4S/c1-26-17-7-5-14(10-16(17)18-8-6-15(11-24)27-18)22-20(28)23-19(25)12-3-2-4-13(21)9-12/h2-10,24H,11H2,1H3,(H2,22,23,25,28)
InChIKeyFWVJYSIEHRNRIR-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

3-bromo-N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]benzamide
CID 28667412
4-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687236
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28686845
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide
CID 28687434
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 28687667
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 28687458
N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]-3-methoxybenzamide
CID 28672057
3-ethoxy-N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]benzamide
CID 28672132
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 28688490
(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28688714
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide (CID 28687116) is 3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide is COc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1-c1ccc(CO)o1.
What is the InChIKey of 3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide?
The InChIKey is FWVJYSIEHRNRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4S/c1-26-17-7-5-14(10-16(17)18-8-6-15(11-24)27-18)22-20(28)23-19(25)12-3-2-4-13(21)9-12/h2-10,24H,11H2,1H3,(H2,22,23,25,28).
What are the key properties of 3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide?
3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-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 3-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 28687116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).