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

C15H12FN3O3S — CID 4950441

IUPAC2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O3S/c1-9-6-7-10(8-13(9)19(21)22)17-15(23)18-14(20)11-4-2-3-5-12(11)16/h2-8H,1H3,(H2,17,18,20,23)
InChIKeyNUDPIBMKDCQWAG-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.17
Rot. Bonds3

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

2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 4950441) has the molecular formula C15H12FN3O3S and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID4950441
Molecular FormulaC15H12FN3O3S
Molecular Weight333.34 g/mol
Exact Mass333.06
IUPAC Name2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O3S/c1-9-6-7-10(8-13(9)19(21)22)17-15(23)18-14(20)11-4-2-3-5-12(11)16/h2-8H,1H3,(H2,17,18,20,23)
InChIKeyNUDPIBMKDCQWAG-UHFFFAOYSA-N
XLogP3.17
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-fluoro-N-[(4-methyl-3-nitrophenyl)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-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377
2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4926948
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide
CID 4072884
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide
CID 17100410
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
N-(2,5-dimethyl-4-nitrophenyl)-2-fluorobenzamide
CID 103145312
2-fluoro-6-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 104916506
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051240
2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide
CID 133271443
4-amino-2-fluoro-N-(4-methyl-3-nitrophenyl)benzamide
CID 107793705

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide (CID 4950441) is 2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide is Cc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is NUDPIBMKDCQWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3S/c1-9-6-7-10(8-13(9)19(21)22)17-15(23)18-14(20)11-4-2-3-5-12(11)16/h2-8H,1H3,(H2,17,18,20,23).
What are the key properties of 2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 333.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4950441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).