2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide

C20H16Br2N2O3S — CID 54860262

IUPAC2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H16Br2N2O3S/c21-14-3-1-13(2-4-14)18-10-9-17(27-18)11-23-20(28)24-19(25)12-26-16-7-5-15(22)6-8-16/h1-10H,11-12H2,(H2,23,24,25,28)
InChIKeyQXXVIYRXZFYSGJ-UHFFFAOYSA-N
MW524.23 g/mol
LogP5.04
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide

2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide (PubChem CID 54860262) has the molecular formula C20H16Br2N2O3S and a molecular weight of 524.23 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide
PubChem CID54860262
Molecular FormulaC20H16Br2N2O3S
Molecular Weight524.23 g/mol
Exact Mass521.92
IUPAC Name2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H16Br2N2O3S/c21-14-3-1-13(2-4-14)18-10-9-17(27-18)11-23-20(28)24-19(25)12-26-16-7-5-15(22)6-8-16/h1-10H,11-12H2,(H2,23,24,25,28)
InChIKeyQXXVIYRXZFYSGJ-UHFFFAOYSA-N
XLogP5.04
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.23
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide
CID 54860237
N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide
CID 54860378
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide
CID 17334224
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide
CID 17334275
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methoxyacetamide
CID 47140638
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide
CID 9184943
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide
CID 17334219
2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860411
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 24588403
5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
CID 54860224
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide
CID 17334292
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(2,4-dimethylphenoxy)acetamide
CID 9204148

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide (CID 54860262) is 2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide is O=C(COc1ccc(Br)cc1)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide?
The InChIKey is QXXVIYRXZFYSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2N2O3S/c21-14-3-1-13(2-4-14)18-10-9-17(27-18)11-23-20(28)24-19(25)12-26-16-7-5-15(22)6-8-16/h1-10H,11-12H2,(H2,23,24,25,28).
What are the key properties of 2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide?
2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide has a molecular weight of 524.23 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide is sourced from PubChem (CID 54860262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).