N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide

C16H15N3O4S — CID 882509

IUPACN-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
SMILESCCOc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O4S/c1-2-23-12-9-7-11(8-10-12)17-16(24)18-15(20)13-5-3-4-6-14(13)19(21)22/h3-10H,2H2,1H3,(H2,17,18,20,24)
InChIKeyGSTNWTZJJSUOSG-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.12
Rot. Bonds5

About N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide

N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide (PubChem CID 882509) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
PubChem CID882509
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
SMILESCCOc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O4S/c1-2-23-12-9-7-11(8-10-12)17-16(24)18-15(20)13-5-3-4-6-14(13)19(21)22/h3-10H,2H2,1H3,(H2,17,18,20,24)
InChIKeyGSTNWTZJJSUOSG-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'}

Analyze N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 4939449
N-(4-ethoxyphenyl)-2-nitrobenzamide
CID 711444
2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17339969
N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 898993
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17194228
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 1324756
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
N-[4-(2-ethoxyethoxy)phenyl]-2-nitrobenzamide
CID 17130519
2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4926948
N'-(4-ethoxybenzoyl)-2-nitrobenzohydrazide
CID 4948668
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 3316580
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17079846

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide (CID 882509) is N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide is CCOc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide?
The InChIKey is GSTNWTZJJSUOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-2-23-12-9-7-11(8-10-12)17-16(24)18-15(20)13-5-3-4-6-14(13)19(21)22/h3-10H,2H2,1H3,(H2,17,18,20,24).
What are the key properties of N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide?
N-[(4-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-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 882509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).