N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

C27H25N3O4S — CID 21215394

IUPACN-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c(C)c1
InChIInChI=1S/C27H25N3O4S/c1-16-8-11-22(18(3)12-16)33-15-25(31)30-27(35)28-20-9-10-21(17(2)13-20)29-26(32)24-14-19-6-4-5-7-23(19)34-24/h4-14H,15H2,1-3H3,(H,29,32)(H2,28,30,31,35)
InChIKeyCMIOUNZZRXJDOB-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.50
Rot. Bonds6

About N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (PubChem CID 21215394) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
PubChem CID21215394
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC NameN-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c(C)c1
InChIInChI=1S/C27H25N3O4S/c1-16-8-11-22(18(3)12-16)33-15-25(31)30-27(35)28-20-9-10-21(17(2)13-20)29-26(32)24-14-19-6-4-5-7-23(19)34-24/h4-14H,15H2,1-3H3,(H,29,32)(H2,28,30,31,35)
InChIKeyCMIOUNZZRXJDOB-UHFFFAOYSA-N
XLogP5.50
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21215420
N-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 22776254
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-[2-methyl-4-[(2-phenoxyacetyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 3278183
N-[4-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21213374
N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21232936
N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112248
N-[(2,4-dimethylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3389667
N-[4-(butanoylamino)-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 3347136
N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214817
N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21232957

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (CID 21215394) is N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is Cc1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c(C)c1.
What is the InChIKey of N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is CMIOUNZZRXJDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-16-8-11-22(18(3)12-16)33-15-25(31)30-27(35)28-20-9-10-21(17(2)13-20)29-26(32)24-14-19-6-4-5-7-23(19)34-24/h4-14H,15H2,1-3H3,(H,29,32)(H2,28,30,31,35).
What are the key properties of N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21215394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).