N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

C15H12FN3O3S — CID 883147

IUPACN-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O3S/c1-9-2-3-10(8-13(9)19(21)22)14(20)18-15(23)17-12-6-4-11(16)5-7-12/h2-8H,1H3,(H2,17,18,20,23)
InChIKeyGNTISYGKVGVKIT-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.17
Rot. Bonds3

About N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 883147) has the molecular formula C15H12FN3O3S and a molecular weight of 333.34 g/mol. Its IUPAC name is N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
PubChem CID883147
Molecular FormulaC15H12FN3O3S
Molecular Weight333.34 g/mol
Exact Mass333.06
IUPAC NameN-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O3S/c1-9-2-3-10(8-13(9)19(21)22)14(20)18-15(23)17-12-6-4-11(16)5-7-12/h2-8H,1H3,(H2,17,18,20,23)
InChIKeyGNTISYGKVGVKIT-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 N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide 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-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337984
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337935
4-methyl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 18823000
1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469568
N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6034623
N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide
CID 2796576
N-[(4-acetamidophenyl)carbamothioyl]-4-chloro-3-nitrobenzamide
CID 5153706
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17104856
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3836367

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (CID 883147) is N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The InChIKey is GNTISYGKVGVKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3S/c1-9-2-3-10(8-13(9)19(21)22)14(20)18-15(23)17-12-6-4-11(16)5-7-12/h2-8H,1H3,(H2,17,18,20,23).
What are the key properties of N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide 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 N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 883147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).