N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide

C15H12FN3O3S — CID 2796576

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

About N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide

N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide (PubChem CID 2796576) has the molecular formula C15H12FN3O3S and a molecular weight of 333.34 g/mol. Its IUPAC name is N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide
PubChem CID2796576
Molecular FormulaC15H12FN3O3S
Molecular Weight333.34 g/mol
Exact Mass333.06
IUPAC NameN-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C15H12FN3O3S/c1-9-2-7-13(19(21)22)12(8-9)14(20)18-15(23)17-11-5-3-10(16)4-6-11/h2-8H,1H3,(H2,17,18,20,23)
InChIKeyKVUVSVGQKWOILE-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]-5-methyl-2-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-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469568
N-(4-fluorophenyl)-5-(methylamino)-2-nitrobenzamide
CID 62167428
N-(4-fluorophenyl)-5-methoxy-2-nitrobenzamide
CID 47844867
2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4950441
2-fluoro-5-methyl-N-(3-methyl-4-nitrophenyl)benzamide
CID 62512688
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
N-(4-ethylphenyl)-5-fluoro-2-nitrobenzamide
CID 60875833
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 5230068
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26164901
2,3,4,5-tetrafluoro-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 24899391

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide?
The IUPAC name of N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide (CID 2796576) is N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)NC(=S)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide?
The InChIKey is KVUVSVGQKWOILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3S/c1-9-2-7-13(19(21)22)12(8-9)14(20)18-15(23)17-11-5-3-10(16)4-6-11/h2-8H,1H3,(H2,17,18,20,23).
What are the key properties of N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-nitrobenzamide?
N-[(4-fluorophenyl)carbamothioyl]-5-methyl-2-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]-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 2796576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).