5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide

C23H17IN2O3S — CID 21041804

IUPAC5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1cc2cc(I)ccc2o1
InChIInChI=1S/C23H17IN2O3S/c24-17-9-10-20-16(11-17)12-21(29-20)22(27)26-23(30)25-18-7-4-8-19(13-18)28-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,25,26,27,30)
InChIKeyXAADHVSWTRKJRS-UHFFFAOYSA-N
MW528.37 g/mol
LogP5.74
Rot. Bonds5

About 5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide

5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 21041804) has the molecular formula C23H17IN2O3S and a molecular weight of 528.37 g/mol. Its IUPAC name is 5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID21041804
Molecular FormulaC23H17IN2O3S
Molecular Weight528.37 g/mol
Exact Mass528.00
IUPAC Name5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1cc2cc(I)ccc2o1
InChIInChI=1S/C23H17IN2O3S/c24-17-9-10-20-16(11-17)12-21(29-20)22(27)26-23(30)25-18-7-4-8-19(13-18)28-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,25,26,27,30)
InChIKeyXAADHVSWTRKJRS-UHFFFAOYSA-N
XLogP5.74
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.37
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17314567
N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]furo[3,2-c]pyridine-2-carboxamide
CID 11259213
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
N-[(3-phenylmethoxyphenyl)carbamothioyl]thiadiazole-4-carboxamide
CID 25173086
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
2-amino-2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 87958494
2,2-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17086198
N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59700703
phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 21041865
5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide
CID 21041806
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide (CID 21041804) is 5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide is O=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1cc2cc(I)ccc2o1.
What is the InChIKey of 5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is XAADHVSWTRKJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17IN2O3S/c24-17-9-10-20-16(11-17)12-21(29-20)22(27)26-23(30)25-18-7-4-8-19(13-18)28-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,25,26,27,30).
What are the key properties of 5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 528.37 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21041804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).