N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide

C16H15N3O4S — CID 898993

IUPACN-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
SMILESCCOc1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O4S/c1-2-23-14-10-6-4-8-12(14)17-16(24)18-15(20)11-7-3-5-9-13(11)19(21)22/h3-10H,2H2,1H3,(H2,17,18,20,24)
InChIKeyHBEOXWKEMAOOTD-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.12
Rot. Bonds5

About N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide

N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide (PubChem CID 898993) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
PubChem CID898993
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
SMILESCCOc1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O4S/c1-2-23-14-10-6-4-8-12(14)17-16(24)18-15(20)11-7-3-5-9-13(11)19(21)22/h3-10H,2H2,1H3,(H2,17,18,20,24)
InChIKeyHBEOXWKEMAOOTD-UHFFFAOYSA-N
XLogP3.12
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.12
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-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 2940125
2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 4946023
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
N-[2-(2-ethoxyethoxy)phenyl]-2-nitrobenzamide
CID 17134030
2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4926948
2-ethoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131059
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944555
N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4926914
2,4-dichloro-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 1226903
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 23855649
N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
CID 4930570

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide (CID 898993) is N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide is CCOc1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide?
The InChIKey is HBEOXWKEMAOOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-2-23-14-10-6-4-8-12(14)17-16(24)18-15(20)11-7-3-5-9-13(11)19(21)22/h3-10H,2H2,1H3,(H2,17,18,20,24).
What are the key properties of N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide?
N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide has a molecular weight of 345.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 898993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).