N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide

C25H27BrN2O5S — CID 17334219

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc(OCC)c1OCC
InChIInChI=1S/C25H27BrN2O5S/c1-4-30-21-13-17(14-22(31-5-2)23(21)32-6-3)24(29)28-25(34)27-15-19-11-12-20(33-19)16-7-9-18(26)10-8-16/h7-14H,4-6,15H2,1-3H3,(H2,27,28,29,34)
InChIKeyZRELHTJJHCYARN-UHFFFAOYSA-N
MW547.47 g/mol
LogP5.71
Rot. Bonds10

About N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide

N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide (PubChem CID 17334219) has the molecular formula C25H27BrN2O5S and a molecular weight of 547.47 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide
PubChem CID17334219
Molecular FormulaC25H27BrN2O5S
Molecular Weight547.47 g/mol
Exact Mass546.08
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc(OCC)c1OCC
InChIInChI=1S/C25H27BrN2O5S/c1-4-30-21-13-17(14-22(31-5-2)23(21)32-6-3)24(29)28-25(34)27-15-19-11-12-20(33-19)16-7-9-18(26)10-8-16/h7-14H,4-6,15H2,1-3H3,(H2,27,28,29,34)
InChIKeyZRELHTJJHCYARN-UHFFFAOYSA-N
XLogP5.71
TPSA81.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-3-ethoxybenzamide
CID 17334224
5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
CID 54860224
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide
CID 17334275
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide
CID 17334255
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide
CID 17334292
2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860262
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide
CID 54860237
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide
CID 9184943
3,4,5-triethoxy-N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]benzamide
CID 28675160
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17334498
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methoxyacetamide
CID 47140638
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 24588403

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide (CID 17334219) is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc(OCC)c1OCC.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide?
The InChIKey is ZRELHTJJHCYARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O5S/c1-4-30-21-13-17(14-22(31-5-2)23(21)32-6-3)24(29)28-25(34)27-15-19-11-12-20(33-19)16-7-9-18(26)10-8-16/h7-14H,4-6,15H2,1-3H3,(H2,27,28,29,34).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide?
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide has a molecular weight of 547.47 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 17334219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).