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

C23H23BrN2O3S — CID 17334275

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C23H23BrN2O3S/c1-2-3-13-28-19-6-4-5-17(14-19)22(27)26-23(30)25-15-20-11-12-21(29-20)16-7-9-18(24)10-8-16/h4-12,14H,2-3,13,15H2,1H3,(H2,25,26,27,30)
InChIKeyLDHOGEVYWLUPRW-UHFFFAOYSA-N
MW487.42 g/mol
LogP5.69
Rot. Bonds8

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

N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide (PubChem CID 17334275) has the molecular formula C23H23BrN2O3S and a molecular weight of 487.42 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide
PubChem CID17334275
Molecular FormulaC23H23BrN2O3S
Molecular Weight487.42 g/mol
Exact Mass486.06
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C23H23BrN2O3S/c1-2-3-13-28-19-6-4-5-17(14-19)22(27)26-23(30)25-15-20-11-12-21(29-20)16-7-9-18(24)10-8-16/h4-12,14H,2-3,13,15H2,1H3,(H2,25,26,27,30)
InChIKeyLDHOGEVYWLUPRW-UHFFFAOYSA-N
XLogP5.69
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.42
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide
CID 17334224
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide
CID 17334219
3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28687860
5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
CID 54860224
2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860262
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide
CID 17334255
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-methylbenzamide
CID 9204101
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
N-(butylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17143039
3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336401
3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4957060

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide (CID 17334275) is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide is CCCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide?
The InChIKey is LDHOGEVYWLUPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3S/c1-2-3-13-28-19-6-4-5-17(14-19)22(27)26-23(30)25-15-20-11-12-21(29-20)16-7-9-18(24)10-8-16/h4-12,14H,2-3,13,15H2,1H3,(H2,25,26,27,30).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide?
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide has a molecular weight of 487.42 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide is sourced from PubChem (CID 17334275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).