N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

C24H18N4O5S — CID 21214915

IUPACN-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H18N4O5S/c1-14-11-17(25-24(34)27-22(29)16-6-4-7-18(12-16)28(31)32)9-10-19(14)26-23(30)21-13-15-5-2-3-8-20(15)33-21/h2-13H,1H3,(H,26,30)(H2,25,27,29,34)
InChIKeyZIRDQRIEAGQRCD-UHFFFAOYSA-N
MW474.50 g/mol
LogP5.03
Rot. Bonds5

About N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 21214915) has the molecular formula C24H18N4O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
PubChem CID21214915
Molecular FormulaC24H18N4O5S
Molecular Weight474.50 g/mol
Exact Mass474.10
IUPAC NameN-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H18N4O5S/c1-14-11-17(25-24(34)27-22(29)16-6-4-7-18(12-16)28(31)32)9-10-19(14)26-23(30)21-13-15-5-2-3-8-20(15)33-21/h2-13H,1H3,(H,26,30)(H2,25,27,29,34)
InChIKeyZIRDQRIEAGQRCD-UHFFFAOYSA-N
XLogP5.03
TPSA126.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21232957
N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 39366161
N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112248
N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21232936
N-[2-methoxy-4-[(3-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 1337055
N-(4-benzamido-3-methylphenyl)-3-nitrobenzamide
CID 3697987
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
N-[4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214835
N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17115643
N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214817
N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214827
N-[2-methyl-4-(methylamino)phenyl]-1-benzofuran-2-carboxamide
CID 91677835

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (CID 21214915) is N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is Cc1cc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is ZIRDQRIEAGQRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O5S/c1-14-11-17(25-24(34)27-22(29)16-6-4-7-18(12-16)28(31)32)9-10-19(14)26-23(30)21-13-15-5-2-3-8-20(15)33-21/h2-13H,1H3,(H,26,30)(H2,25,27,29,34).
What are the key properties of N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 474.50 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21214915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).