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

C14H9F2N3O3S — CID 834928

IUPAC2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1F
InChIInChI=1S/C14H9F2N3O3S/c15-10-4-2-1-3-9(10)13(20)18-14(23)17-8-5-6-11(16)12(7-8)19(21)22/h1-7H,(H2,17,18,20,23)
InChIKeyTYUVMPIYKFBLEE-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.00
Rot. Bonds3

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

2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 834928) has the molecular formula C14H9F2N3O3S and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID834928
Molecular FormulaC14H9F2N3O3S
Molecular Weight337.31 g/mol
Exact Mass337.03
IUPAC Name2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1F
InChIInChI=1S/C14H9F2N3O3S/c15-10-4-2-1-3-9(10)13(20)18-14(23)17-8-5-6-11(16)12(7-8)19(21)22/h1-7H,(H2,17,18,20,23)
InChIKeyTYUVMPIYKFBLEE-UHFFFAOYSA-N
XLogP3.00
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide (CID 834928) is 2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is TYUVMPIYKFBLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O3S/c15-10-4-2-1-3-9(10)13(20)18-14(23)17-8-5-6-11(16)12(7-8)19(21)22/h1-7H,(H2,17,18,20,23).
What are the key properties of 2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide?
2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 337.31 g/mol, XLogP of 3.00, 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-fluoro-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 834928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).