N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide

C15H13N3O5S — CID 4629121

IUPACN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H13N3O5S/c19-13-7-6-10(18(21)22)8-12(13)16-15(24)17-14(20)9-23-11-4-2-1-3-5-11/h1-8,19H,9H2,(H2,16,17,20,24)
InChIKeyGHTCKJZQHVBCRA-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.19
Rot. Bonds5

About N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide

N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide (PubChem CID 4629121) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
PubChem CID4629121
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H13N3O5S/c19-13-7-6-10(18(21)22)8-12(13)16-15(24)17-14(20)9-23-11-4-2-1-3-5-11/h1-8,19H,9H2,(H2,16,17,20,24)
InChIKeyGHTCKJZQHVBCRA-UHFFFAOYSA-N
XLogP2.19
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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 N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide 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-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956850
2-(3,5-dimethylphenoxy)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 17342415
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634805
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3390983
2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
CID 4632526
N-(2-hydroxy-5-nitrophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 17342416
N-[(2-hydroxyphenyl)carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 884926
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 17100127
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 3954462
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188306
3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508499
N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 3351403

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide (CID 4629121) is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(=S)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide?
The InChIKey is GHTCKJZQHVBCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c19-13-7-6-10(18(21)22)8-12(13)16-15(24)17-14(20)9-23-11-4-2-1-3-5-11/h1-8,19H,9H2,(H2,16,17,20,24).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide?
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide has a molecular weight of 347.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 4629121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).