N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide

C22H18FN3O4S — CID 19628400

IUPACN-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C22H18FN3O4S/c23-18-11-10-16(26(28)29)14-19(18)24-22(31)25-21(27)17-8-4-5-9-20(17)30-13-12-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H2,24,25,27,31)
InChIKeyNVDFMAHWTFCGEE-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.48
Rot. Bonds7

About N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide

N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 19628400) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID19628400
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC NameN-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C22H18FN3O4S/c23-18-11-10-16(26(28)29)14-19(18)24-22(31)25-21(27)17-8-4-5-9-20(17)30-13-12-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H2,24,25,27,31)
InChIKeyNVDFMAHWTFCGEE-UHFFFAOYSA-N
XLogP4.48
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54782109
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628518
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628378
3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide
CID 17072686
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 19629420
2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17122964
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942754
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956850
2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
CID 3966361
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 19628400) is N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1ccccc1OCCc1ccccc1.
What is the InChIKey of N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is NVDFMAHWTFCGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c23-18-11-10-16(26(28)29)14-19(18)24-22(31)25-21(27)17-8-4-5-9-20(17)30-13-12-15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H2,24,25,27,31).
What are the key properties of N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide?
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 439.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 19628400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).