N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

C24H17I2N3O3S — CID 21232936

IUPACN-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)c2cc(I)ccc2I)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H17I2N3O3S/c1-13-10-16(27-24(33)29-22(30)17-12-15(25)6-8-18(17)26)7-9-19(13)28-23(31)21-11-14-4-2-3-5-20(14)32-21/h2-12H,1H3,(H,28,31)(H2,27,29,30,33)
InChIKeyXTEFLMVSTJXYOC-UHFFFAOYSA-N
MW681.29 g/mol
LogP6.33
Rot. Bonds4

About N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (PubChem CID 21232936) has the molecular formula C24H17I2N3O3S and a molecular weight of 681.29 g/mol. Its IUPAC name is N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
PubChem CID21232936
Molecular FormulaC24H17I2N3O3S
Molecular Weight681.29 g/mol
Exact Mass680.91
IUPAC NameN-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)c2cc(I)ccc2I)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H17I2N3O3S/c1-13-10-16(27-24(33)29-22(30)17-12-15(25)6-8-18(17)26)7-9-19(13)28-23(31)21-11-14-4-2-3-5-20(14)32-21/h2-12H,1H3,(H,28,31)(H2,27,29,30,33)
InChIKeyXTEFLMVSTJXYOC-UHFFFAOYSA-N
XLogP6.33
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.29
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214835
N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214827
N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214817
N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 3551770
N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21232957
N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21214915
N-[2-methyl-4-(methylamino)phenyl]-1-benzofuran-2-carboxamide
CID 91677835
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21215394
N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21215420
N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112248
N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 39366161

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (CID 21232936) is N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is Cc1cc(NC(=S)NC(=O)c2cc(I)ccc2I)ccc1NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is XTEFLMVSTJXYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17I2N3O3S/c1-13-10-16(27-24(33)29-22(30)17-12-15(25)6-8-18(17)26)7-9-19(13)28-23(31)21-11-14-4-2-3-5-20(14)32-21/h2-12H,1H3,(H,28,31)(H2,27,29,30,33).
What are the key properties of N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 681.29 g/mol, XLogP of 6.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21232936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).