4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide

C22H19N3O5S — CID 17131039

IUPAC4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1OCCOc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N3O5S/c26-21(16-10-12-17(13-11-16)25(27)28)24-22(31)23-19-8-4-5-9-20(19)30-15-14-29-18-6-2-1-3-7-18/h1-13H,14-15H2,(H2,23,24,26,31)
InChIKeyZJSIYOWBVKXPGW-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.18
Rot. Bonds8

About 4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide

4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17131039) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17131039
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1OCCOc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N3O5S/c26-21(16-10-12-17(13-11-16)25(27)28)24-22(31)23-19-8-4-5-9-20(19)30-15-14-29-18-6-2-1-3-7-18/h1-13H,14-15H2,(H2,23,24,26,31)
InChIKeyZJSIYOWBVKXPGW-UHFFFAOYSA-N
XLogP4.18
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide 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-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131025
N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953061
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060
N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955249
4-(2-methoxyethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131623
4-nitro-N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17170340
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956850
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
2-ethoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131059
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17074345

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17131039) is 4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1OCCOc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is ZJSIYOWBVKXPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c26-21(16-10-12-17(13-11-16)25(27)28)24-22(31)23-19-8-4-5-9-20(19)30-15-14-29-18-6-2-1-3-7-18/h1-13H,14-15H2,(H2,23,24,26,31).
What are the key properties of 4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 437.48 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17131039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).