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

C24H18N4O5S — CID 17115643

IUPACN-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H18N4O5S/c1-14-18(6-4-7-19(14)28(31)32)22(29)27-24(34)26-17-11-9-16(10-12-17)25-23(30)21-13-15-5-2-3-8-20(15)33-21/h2-13H,1H3,(H,25,30)(H2,26,27,29,34)
InChIKeyIPBDFYWXLUMXJA-UHFFFAOYSA-N
MW474.50 g/mol
LogP5.03
Rot. Bonds5

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

N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 17115643) has the molecular formula C24H18N4O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
PubChem CID17115643
Molecular FormulaC24H18N4O5S
Molecular Weight474.50 g/mol
Exact Mass474.10
IUPAC NameN-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H18N4O5S/c1-14-18(6-4-7-19(14)28(31)32)22(29)27-24(34)26-17-11-9-16(10-12-17)25-23(30)21-13-15-5-2-3-8-20(15)33-21/h2-13H,1H3,(H,25,30)(H2,26,27,29,34)
InChIKeyIPBDFYWXLUMXJA-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-[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 17018305
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21232957
N-[3-[(2-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112122
N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22776431
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 2905162
N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21214915
N-[2-methoxy-4-[(2-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 3861071

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (CID 17115643) is N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is IPBDFYWXLUMXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O5S/c1-14-18(6-4-7-19(14)28(31)32)22(29)27-24(34)26-17-11-9-16(10-12-17)25-23(30)21-13-15-5-2-3-8-20(15)33-21/h2-13H,1H3,(H,25,30)(H2,26,27,29,34).
What are the key properties of N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
N-[4-[(2-methyl-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-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17115643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).