5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide

C26H20ClN3O3S — CID 17115611

IUPAC5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C26H20ClN3O3S/c27-19-8-6-18(7-9-19)22-14-15-23(33-22)25(32)30-26(34)29-21-12-10-20(11-13-21)28-24(31)16-17-4-2-1-3-5-17/h1-15H,16H2,(H,28,31)(H2,29,30,32,34)
InChIKeyOZPNHBJZZPSRDV-UHFFFAOYSA-N
MW489.98 g/mol
LogP5.91
Rot. Bonds6

About 5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide

5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17115611) has the molecular formula C26H20ClN3O3S and a molecular weight of 489.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17115611
Molecular FormulaC26H20ClN3O3S
Molecular Weight489.98 g/mol
Exact Mass489.09
IUPAC Name5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C26H20ClN3O3S/c27-19-8-6-18(7-9-19)22-14-15-23(33-22)25(32)30-26(34)29-21-12-10-20(11-13-21)28-24(31)16-17-4-2-1-3-5-17/h1-15H,16H2,(H,28,31)(H2,29,30,32,34)
InChIKeyOZPNHBJZZPSRDV-UHFFFAOYSA-N
XLogP5.91
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 55.91
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

5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3801303
5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115620
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-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide
CID 10884485
N,5-bis(4-chlorophenyl)furan-2-carboxamide
CID 781867
5-(4-chlorophenyl)-N-(9H-fluoren-2-ylcarbamothioyl)furan-2-carboxamide
CID 3831925
5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91688386
5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 4635786
N-[4-(butanoylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 5343907
N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 3850083
N-[4-(4-chloroanilino)phenyl]-2-phenylacetamide
CID 112987026

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide (CID 17115611) is 5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide is O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is OZPNHBJZZPSRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3S/c27-19-8-6-18(7-9-19)22-14-15-23(33-22)25(32)30-26(34)29-21-12-10-20(11-13-21)28-24(31)16-17-4-2-1-3-5-17/h1-15H,16H2,(H,28,31)(H2,29,30,32,34).
What are the key properties of 5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide?
5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 489.98 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17115611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).