5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide

C22H20BrN3O3S — CID 17115593

IUPAC5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C22H20BrN3O3S/c1-13(2)20(27)24-16-7-9-17(10-8-16)25-22(30)26-21(28)19-12-11-18(29-19)14-3-5-15(23)6-4-14/h3-13H,1-2H3,(H,24,27)(H2,25,26,28,30)
InChIKeyXPHTUUIZXVCPNN-UHFFFAOYSA-N
MW486.39 g/mol
LogP5.43
Rot. Bonds5

About 5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide

5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17115593) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17115593
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC Name5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C22H20BrN3O3S/c1-13(2)20(27)24-16-7-9-17(10-8-16)25-22(30)26-21(28)19-12-11-18(29-19)14-3-5-15(23)6-4-14/h3-13H,1-2H3,(H,24,27)(H2,25,26,28,30)
InChIKeyXPHTUUIZXVCPNN-UHFFFAOYSA-N
XLogP5.43
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide 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-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide
CID 17109790
5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 1396155
5-(4-bromophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4021489
N-(anilinocarbamothioyl)-5-(4-bromophenyl)furan-2-carboxamide
CID 3897554
5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115611
N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 5230073
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 137066939
5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91688386
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 5118342
5-(4-bromophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137066986
5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688383

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide (CID 17115593) is 5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide is CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is XPHTUUIZXVCPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-13(2)20(27)24-16-7-9-17(10-8-16)25-22(30)26-21(28)19-12-11-18(29-19)14-3-5-15(23)6-4-14/h3-13H,1-2H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of 5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 486.39 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17115593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).