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

C25H26BrN3O4S — CID 17339737

IUPAC3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1Br
InChIInChI=1S/C25H26BrN3O4S/c1-16(2)11-13-33-22-10-9-17(14-20(22)26)23(30)29-25(34)28-21-8-4-3-7-19(21)24(31)27-15-18-6-5-12-32-18/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,27,31)(H2,28,29,30,34)
InChIKeyKZQCVBJZTTYBLL-UHFFFAOYSA-N
MW544.47 g/mol
LogP5.52
Rot. Bonds9

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

3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 17339737) has the molecular formula C25H26BrN3O4S and a molecular weight of 544.47 g/mol. Its IUPAC name is 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
PubChem CID17339737
Molecular FormulaC25H26BrN3O4S
Molecular Weight544.47 g/mol
Exact Mass543.08
IUPAC Name3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1Br
InChIInChI=1S/C25H26BrN3O4S/c1-16(2)11-13-33-22-10-9-17(14-20(22)26)23(30)29-25(34)28-21-8-4-3-7-19(21)24(31)27-15-18-6-5-12-32-18/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,27,31)(H2,28,29,30,34)
InChIKeyKZQCVBJZTTYBLL-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

3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352310
3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17148476
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17339613
N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4938587
3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43887006
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 43887005
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4938606
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17086990

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The IUPAC name of 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 17339737) is 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1Br.
What is the InChIKey of 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The InChIKey is KZQCVBJZTTYBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4S/c1-16(2)11-13-33-22-10-9-17(14-20(22)26)23(30)29-25(34)28-21-8-4-3-7-19(21)24(31)27-15-18-6-5-12-32-18/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,27,31)(H2,28,29,30,34).
What are the key properties of 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(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 3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17339737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).