5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide

C22H19Cl2N3O3S — CID 1396155

IUPAC5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1
InChIInChI=1S/C22H19Cl2N3O3S/c1-12(2)20(28)25-13-6-8-14(9-7-13)26-22(31)27-21(29)18-11-10-17(30-18)15-4-3-5-16(23)19(15)24/h3-12H,1-2H3,(H,25,28)(H2,26,27,29,31)
InChIKeyIONUUJBPNGZKIR-UHFFFAOYSA-N
MW476.39 g/mol
LogP5.97
Rot. Bonds5

About 5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide

5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 1396155) has the molecular formula C22H19Cl2N3O3S and a molecular weight of 476.39 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID1396155
Molecular FormulaC22H19Cl2N3O3S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC Name5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1
InChIInChI=1S/C22H19Cl2N3O3S/c1-12(2)20(28)25-13-6-8-14(9-7-13)26-22(31)27-21(29)18-11-10-17(30-18)15-4-3-5-16(23)19(15)24/h3-12H,1-2H3,(H,25,28)(H2,26,27,29,31)
InChIKeyIONUUJBPNGZKIR-UHFFFAOYSA-N
XLogP5.97
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetylphenyl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 1395394
5-(2,3-dichlorophenyl)-N-[(2,5-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 2065633
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17317714
5-(2,3-dichlorophenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 23095039
5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 4010622
5-(2,3-dichlorophenyl)-N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 1395615
5-(4-bromophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115593
N-(4-aminophenyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 100829850
5-(2,3-dichlorophenyl)-N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17335701
5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 10668776
5-(2,4-dichlorophenyl)-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115574
5-(2,3-dichlorophenyl)-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 1396312

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide (CID 1396155) is 5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide is CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1.
What is the InChIKey of 5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is IONUUJBPNGZKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3S/c1-12(2)20(28)25-13-6-8-14(9-7-13)26-22(31)27-21(29)18-11-10-17(30-18)15-4-3-5-16(23)19(15)24/h3-12H,1-2H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of 5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 476.39 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 1396155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).