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

C14H9FIN3O3S — CID 4072884

IUPACN-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide
SMILESO=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1I
InChIInChI=1S/C14H9FIN3O3S/c15-10-6-5-8(7-12(10)19(21)22)17-14(23)18-13(20)9-3-1-2-4-11(9)16/h1-7H,(H2,17,18,20,23)
InChIKeyPUYKPDZRIRTPDT-UHFFFAOYSA-N
MW445.21 g/mol
LogP3.47
Rot. Bonds3

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

N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide (PubChem CID 4072884) has the molecular formula C14H9FIN3O3S and a molecular weight of 445.21 g/mol. Its IUPAC name is N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide
PubChem CID4072884
Molecular FormulaC14H9FIN3O3S
Molecular Weight445.21 g/mol
Exact Mass444.94
IUPAC NameN-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide
SMILESO=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1I
InChIInChI=1S/C14H9FIN3O3S/c15-10-6-5-8(7-12(10)19(21)22)17-14(23)18-13(20)9-3-1-2-4-11(9)16/h1-7H,(H2,17,18,20,23)
InChIKeyPUYKPDZRIRTPDT-UHFFFAOYSA-N
XLogP3.47
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.21
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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'}

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Related Compounds

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide
CID 2980635
2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4950441
4-chloro-N-(4-fluoro-3-nitrophenyl)-2-iodobenzamide
CID 38926215
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226
N-(4-chloro-3-nitrophenyl)-2-iodobenzamide
CID 3343277
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 3954462
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26167245
N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide
CID 17189904
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 1339102
N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide
CID 17100410
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4030759
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-iodobenzamide?
The IUPAC name of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide (CID 4072884) is N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide is O=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1I.
What is the InChIKey of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide?
The InChIKey is PUYKPDZRIRTPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FIN3O3S/c15-10-6-5-8(7-12(10)19(21)22)17-14(23)18-13(20)9-3-1-2-4-11(9)16/h1-7H,(H2,17,18,20,23).
What are the key properties of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide?
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide has a molecular weight of 445.21 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 4072884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).