2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide

C18H19N3O5S — CID 17122993

IUPAC2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O5S/c1-2-25-11-12-26-16-6-4-3-5-15(16)17(22)20-18(27)19-13-7-9-14(10-8-13)21(23)24/h3-10H,2,11-12H2,1H3,(H2,19,20,22,27)
InChIKeyXVXWYMGEANQFFJ-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.14
Rot. Bonds8

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

2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide (PubChem CID 17122993) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide
PubChem CID17122993
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O5S/c1-2-25-11-12-26-16-6-4-3-5-15(16)17(22)20-18(27)19-13-7-9-14(10-8-13)21(23)24/h3-10H,2,11-12H2,1H3,(H2,19,20,22,27)
InChIKeyXVXWYMGEANQFFJ-UHFFFAOYSA-N
XLogP3.14
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.14
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-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17122964
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
2-(2-ethoxyethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17122956
2-ethoxy-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17130749
N-[(4-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355891
2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17123024
2-(2-ethoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123746
2-(2-ethoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168152
2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 4942432
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355898
N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123016

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide (CID 17122993) is 2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide is CCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is XVXWYMGEANQFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-2-25-11-12-26-16-6-4-3-5-15(16)17(22)20-18(27)19-13-7-9-14(10-8-13)21(23)24/h3-10H,2,11-12H2,1H3,(H2,19,20,22,27).
What are the key properties of 2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide?
2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 389.43 g/mol, XLogP of 3.14, 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-[(4-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17122993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).