2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide

C19H21N3O5S — CID 17122964

IUPAC2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C19H21N3O5S/c1-3-26-10-11-27-17-7-5-4-6-15(17)18(23)21-19(28)20-16-12-14(22(24)25)9-8-13(16)2/h4-9,12H,3,10-11H2,1-2H3,(H2,20,21,23,28)
InChIKeyRHICTTBAKLHCTK-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.45
Rot. Bonds8

About 2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide

2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide (PubChem CID 17122964) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
PubChem CID17122964
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C19H21N3O5S/c1-3-26-10-11-27-17-7-5-4-6-15(17)18(23)21-19(28)20-16-12-14(22(24)25)9-8-13(16)2/h4-9,12H,3,10-11H2,1-2H3,(H2,20,21,23,28)
InChIKeyRHICTTBAKLHCTK-UHFFFAOYSA-N
XLogP3.45
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 17122993
5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide
CID 17351983
N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123016
N-[(2-butoxyphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123102
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942754
2-(2-amino-2-oxoethoxy)-N-(2-methyl-5-nitrophenyl)benzamide
CID 34795494
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54782109
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628400
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17122972
5-bromo-2-(3-methylbutoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17350986
2-(2-ethoxyethoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17123104
methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7763962

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide (CID 17122964) is 2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide is CCOCCOc1ccccc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is RHICTTBAKLHCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-3-26-10-11-27-17-7-5-4-6-15(17)18(23)21-19(28)20-16-12-14(22(24)25)9-8-13(16)2/h4-9,12H,3,10-11H2,1-2H3,(H2,20,21,23,28).
What are the key properties of 2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide?
2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 403.46 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17122964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).