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

C25H20N4O5S — CID 21232957

IUPACN-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H20N4O5S/c1-14-12-18(26-25(35)28-23(30)17-7-10-20(29(32)33)15(2)11-17)8-9-19(14)27-24(31)22-13-16-5-3-4-6-21(16)34-22/h3-13H,1-2H3,(H,27,31)(H2,26,28,30,35)
InChIKeyKCCCVVIUVKXAAA-UHFFFAOYSA-N
MW488.53 g/mol
LogP5.34
Rot. Bonds5

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

N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 21232957) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
PubChem CID21232957
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC NameN-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H20N4O5S/c1-14-12-18(26-25(35)28-23(30)17-7-10-20(29(32)33)15(2)11-17)8-9-19(14)27-24(31)22-13-16-5-3-4-6-21(16)34-22/h3-13H,1-2H3,(H,27,31)(H2,26,28,30,35)
InChIKeyKCCCVVIUVKXAAA-UHFFFAOYSA-N
XLogP5.34
TPSA126.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.34
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-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21214915
N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21232936
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-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17115643
N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22776431
N-[4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214835
N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21215394
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
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (CID 21232957) is N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is Cc1cc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is KCCCVVIUVKXAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-14-12-18(26-25(35)28-23(30)17-7-10-20(29(32)33)15(2)11-17)8-9-19(14)27-24(31)22-13-16-5-3-4-6-21(16)34-22/h3-13H,1-2H3,(H,27,31)(H2,26,28,30,35).
What are the key properties of N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 488.53 g/mol, XLogP of 5.34, 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-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21232957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).