N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide

C15H12FN3O4S — CID 3954462

IUPACN-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FN3O4S/c16-12-7-6-10(8-13(12)19(21)22)17-15(24)18-14(20)9-23-11-4-2-1-3-5-11/h1-8H,9H2,(H2,17,18,20,24)
InChIKeyRXYZMRXHRBBCCW-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.63
Rot. Bonds5

About N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide

N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide (PubChem CID 3954462) has the molecular formula C15H12FN3O4S and a molecular weight of 349.34 g/mol. Its IUPAC name is N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
PubChem CID3954462
Molecular FormulaC15H12FN3O4S
Molecular Weight349.34 g/mol
Exact Mass349.05
IUPAC NameN-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FN3O4S/c16-12-7-6-10(8-13(12)19(21)22)17-15(24)18-14(20)9-23-11-4-2-1-3-5-11/h1-8H,9H2,(H2,17,18,20,24)
InChIKeyRXYZMRXHRBBCCW-UHFFFAOYSA-N
XLogP2.63
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-nitrophenyl)-2-(3-methoxyphenoxy)acetamide
CID 112787411
2-(3-chlorophenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 26696782
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402
N-(4-fluoro-3-nitrophenyl)-2-(2-fluorophenoxy)acetamide
CID 7478517
N-(4-fluoro-3-nitrophenyl)-2-(2-phenylphenoxy)acetamide
CID 9212015
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide
CID 4072884
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 90094149
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 1339102
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 4629121
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
1-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)thiourea
CID 17374901

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide (CID 3954462) is N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide?
The InChIKey is RXYZMRXHRBBCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S/c16-12-7-6-10(8-13(12)19(21)22)17-15(24)18-14(20)9-23-11-4-2-1-3-5-11/h1-8H,9H2,(H2,17,18,20,24).
What are the key properties of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide?
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide has a molecular weight of 349.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 3954462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).