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

C15H12FN3O3S — CID 17099522

IUPAC3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2cccc(F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O3S/c1-9-12(6-3-7-13(9)19(21)22)17-15(23)18-14(20)10-4-2-5-11(16)8-10/h2-8H,1H3,(H2,17,18,20,23)
InChIKeyNWZYQXSBZYKDIN-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.17
Rot. Bonds3

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

3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 17099522) has the molecular formula C15H12FN3O3S and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID17099522
Molecular FormulaC15H12FN3O3S
Molecular Weight333.34 g/mol
Exact Mass333.06
IUPAC Name3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2cccc(F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O3S/c1-9-12(6-3-7-13(9)19(21)22)17-15(23)18-14(20)10-4-2-5-11(16)8-10/h2-8H,1H3,(H2,17,18,20,23)
InChIKeyNWZYQXSBZYKDIN-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'}

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Related Compounds

4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
3-fluoro-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2897736
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
CID 5153818
2-bromo-4-fluoro-N-(2-methyl-3-nitrophenyl)benzamide
CID 18197993
2,4-difluoro-N-(2-methyl-3-nitrophenyl)benzamide
CID 9398210
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22777618
3-fluoro-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 881399
3-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 4111070

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide (CID 17099522) is 3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide is Cc1c(NC(=S)NC(=O)c2cccc(F)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is NWZYQXSBZYKDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3S/c1-9-12(6-3-7-13(9)19(21)22)17-15(23)18-14(20)10-4-2-5-11(16)8-10/h2-8H,1H3,(H2,17,18,20,23).
What are the key properties of 3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
3-fluoro-N-[(2-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 3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17099522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).