N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide

C25H19ClN4O3S — CID 57248454

IUPACN-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1Cl)c1ccccc1
InChIInChI=1S/C25H19ClN4O3S/c26-20-15-19(12-13-21(20)30-23(31)16-5-2-1-3-6-16)29-25(34)28-18-10-8-17(9-11-18)27-24(32)22-7-4-14-33-22/h1-15H,(H,27,32)(H,30,31)(H2,28,29,34)
InChIKeyNIUDMQWWCRWWMQ-UHFFFAOYSA-N
MW490.97 g/mol
LogP6.25
Rot. Bonds6

About N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide

N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 57248454) has the molecular formula C25H19ClN4O3S and a molecular weight of 490.97 g/mol. Its IUPAC name is N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID57248454
Molecular FormulaC25H19ClN4O3S
Molecular Weight490.97 g/mol
Exact Mass490.09
IUPAC NameN-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1Cl)c1ccccc1
InChIInChI=1S/C25H19ClN4O3S/c26-20-15-19(12-13-21(20)30-23(31)16-5-2-1-3-6-16)29-25(34)28-18-10-8-17(9-11-18)27-24(32)22-7-4-14-33-22/h1-15H,(H,27,32)(H,30,31)(H2,28,29,34)
InChIKeyNIUDMQWWCRWWMQ-UHFFFAOYSA-N
XLogP6.25
TPSA95.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-[(3-chlorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 171982278
N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57081310
N-[2-chloro-4-[(2-chlorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 4308074
N-[4-[(2-chloro-4-methylphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 29204883
N-[4-[(4-amino-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57105287
N-[3-chloro-4-[(2-phenylacetyl)amino]phenyl]furan-2-carboxamide
CID 3132085
N-[2-chloro-4-[(3,4-dimethylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 1365415
N-[3-[(2-benzamidophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 55934006
N-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]phenyl]furan-2-carboxamide
CID 46461915
N-(2,4-dichlorophenyl)furan-2-carboxamide
CID 3105425
N-[4-[(4-chlorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 823701
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167264

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide (CID 57248454) is N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide is O=C(Nc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1Cl)c1ccccc1.
What is the InChIKey of N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is NIUDMQWWCRWWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O3S/c26-20-15-19(12-13-21(20)30-23(31)16-5-2-1-3-6-16)29-25(34)28-18-10-8-17(9-11-18)27-24(32)22-7-4-14-33-22/h1-15H,(H,27,32)(H,30,31)(H2,28,29,34).
What are the key properties of N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 490.97 g/mol, XLogP of 6.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 57248454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).