N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide

C14H10FN3O3S — CID 880113

IUPACN-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccccc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O3S/c15-11-6-1-2-7-12(11)16-14(22)17-13(19)9-4-3-5-10(8-9)18(20)21/h1-8H,(H2,16,17,19,22)
InChIKeyTYFPKWBALPEWEA-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.86
Rot. Bonds3

About N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide

N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 880113) has the molecular formula C14H10FN3O3S and a molecular weight of 319.32 g/mol. Its IUPAC name is N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
PubChem CID880113
Molecular FormulaC14H10FN3O3S
Molecular Weight319.32 g/mol
Exact Mass319.04
IUPAC NameN-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccccc1F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O3S/c15-11-6-1-2-7-12(11)16-14(22)17-13(19)9-4-3-5-10(8-9)18(20)21/h1-8H,(H2,16,17,19,22)
InChIKeyTYFPKWBALPEWEA-UHFFFAOYSA-N
XLogP2.86
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.86
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

N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate
CID 17175619
3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098235
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919
3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4936132
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3-fluoro-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2897736
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 19629420
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17317461

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide (CID 880113) is N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide is O=C(NC(=S)Nc1ccccc1F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is TYFPKWBALPEWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3S/c15-11-6-1-2-7-12(11)16-14(22)17-13(19)9-4-3-5-10(8-9)18(20)21/h1-8H,(H2,16,17,19,22).
What are the key properties of N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide?
N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 319.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 880113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).