3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide

C20H22FN3O6S — CID 1339210

IUPAC3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2F)cc(OCC)c1OCC
InChIInChI=1S/C20H22FN3O6S/c1-4-28-16-9-12(10-17(29-5-2)18(16)30-6-3)19(25)23-20(31)22-15-11-13(24(26)27)7-8-14(15)21/h7-11H,4-6H2,1-3H3,(H2,22,23,25,31)
InChIKeyIFHBCRFIHBJOPZ-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.06
Rot. Bonds9

About 3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide

3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide (PubChem CID 1339210) has the molecular formula C20H22FN3O6S and a molecular weight of 451.48 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
PubChem CID1339210
Molecular FormulaC20H22FN3O6S
Molecular Weight451.48 g/mol
Exact Mass451.12
IUPAC Name3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2F)cc(OCC)c1OCC
InChIInChI=1S/C20H22FN3O6S/c1-4-28-16-9-12(10-17(29-5-2)18(16)30-6-3)19(25)23-20(31)22-15-11-13(24(26)27)7-8-14(15)21/h7-11H,4-6H2,1-3H3,(H2,22,23,25,31)
InChIKeyIFHBCRFIHBJOPZ-UHFFFAOYSA-N
XLogP4.06
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 19629420
4-ethoxy-N-(2-fluoro-5-nitrophenyl)benzamide
CID 3342317
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1048249
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935632
2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
CID 3966361
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922
3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1337775
N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628400
N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide
CID 11438918
5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
CID 17353172

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide (CID 1339210) is 3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide is CCOc1cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2F)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is IFHBCRFIHBJOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O6S/c1-4-28-16-9-12(10-17(29-5-2)18(16)30-6-3)19(25)23-20(31)22-15-11-13(24(26)27)7-8-14(15)21/h7-11H,4-6H2,1-3H3,(H2,22,23,25,31).
What are the key properties of 3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide?
3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 451.48 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1339210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).