5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

C25H26BrN3O4S — CID 43887005

IUPAC5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C25H26BrN3O4S/c1-16(2)11-13-33-22-10-7-18(26)14-21(22)24(31)29-25(34)28-19-8-5-17(6-9-19)23(30)27-15-20-4-3-12-32-20/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,27,30)(H2,28,29,31,34)
InChIKeyNUBDZDLVQXTEAH-UHFFFAOYSA-N
MW544.47 g/mol
LogP5.52
Rot. Bonds9

About 5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 43887005) has the molecular formula C25H26BrN3O4S and a molecular weight of 544.47 g/mol. Its IUPAC name is 5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID43887005
Molecular FormulaC25H26BrN3O4S
Molecular Weight544.47 g/mol
Exact Mass543.08
IUPAC Name5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C25H26BrN3O4S/c1-16(2)11-13-33-22-10-7-18(26)14-21(22)24(31)29-25(34)28-19-8-5-17(6-9-19)23(30)27-15-20-4-3-12-32-20/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,27,30)(H2,28,29,31,34)
InChIKeyNUBDZDLVQXTEAH-UHFFFAOYSA-N
XLogP5.52
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.47
LogP ≤ 55.52
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-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43887006
propyl 4-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzoate
CID 17350993
5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17171120
5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17219325
3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339737
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28638591
5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17195053
5-bromo-N-(furan-2-ylmethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17052012
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17232141
5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351116
5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17171112

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 43887005) is 5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccco2)cc1.
What is the InChIKey of 5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is NUBDZDLVQXTEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4S/c1-16(2)11-13-33-22-10-7-18(26)14-21(22)24(31)29-25(34)28-19-8-5-17(6-9-19)23(30)27-15-20-4-3-12-32-20/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,27,30)(H2,28,29,31,34).
What are the key properties of 5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 544.47 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 43887005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).