5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid

C21H17BrN2O4S — CID 91688408

IUPAC5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)c(Br)c2)cc1
InChIInChI=1S/C21H17BrN2O4S/c1-2-12-3-5-13(6-4-12)19(25)24-21(29)23-14-7-8-15(16(22)11-14)17-9-10-18(28-17)20(26)27/h3-11H,2H2,1H3,(H,26,27)(H2,23,24,25,29)
InChIKeyPBKFWHAYHTURRG-UHFFFAOYSA-N
MW473.35 g/mol
LogP5.10
Rot. Bonds5

About 5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid

5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid (PubChem CID 91688408) has the molecular formula C21H17BrN2O4S and a molecular weight of 473.35 g/mol. Its IUPAC name is 5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
PubChem CID91688408
Molecular FormulaC21H17BrN2O4S
Molecular Weight473.35 g/mol
Exact Mass472.01
IUPAC Name5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)c(Br)c2)cc1
InChIInChI=1S/C21H17BrN2O4S/c1-2-12-3-5-13(6-4-12)19(25)24-21(29)23-14-7-8-15(16(22)11-14)17-9-10-18(28-17)20(26)27/h3-11H,2H2,1H3,(H,26,27)(H2,23,24,25,29)
InChIKeyPBKFWHAYHTURRG-UHFFFAOYSA-N
XLogP5.10
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.35
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid 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

5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91687877
5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688366
5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688551
5-[5-[(4-ethylbenzoyl)amino]-2-methylphenyl]furan-2-carboxylic acid
CID 91688493
5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688383
5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91688386
4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1317508
4-ethyl-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17100484
N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815863
5-[4-(hexanoylcarbamothioylamino)-2-methylphenyl]furan-2-carboxylic acid
CID 91687880
5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688353
N-[(4-butan-2-ylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099848

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid (CID 91688408) is 5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid is CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)c(Br)c2)cc1.
What is the InChIKey of 5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The InChIKey is PBKFWHAYHTURRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4S/c1-2-12-3-5-13(6-4-12)19(25)24-21(29)23-14-7-8-15(16(22)11-14)17-9-10-18(28-17)20(26)27/h3-11H,2H2,1H3,(H,26,27)(H2,23,24,25,29).
What are the key properties of 5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid has a molecular weight of 473.35 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91688408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).