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

C20H23N3O6S — CID 2899794

IUPAC3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC
InChIInChI=1S/C20H23N3O6S/c1-4-27-16-11-13(12-17(28-5-2)18(16)29-6-3)19(24)22-20(30)21-14-7-9-15(10-8-14)23(25)26/h7-12H,4-6H2,1-3H3,(H2,21,22,24,30)
InChIKeyOJXHAWSGLGJXMP-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.92
Rot. Bonds9

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

3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2899794) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
PubChem CID2899794
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC
InChIInChI=1S/C20H23N3O6S/c1-4-27-16-11-13(12-17(28-5-2)18(16)29-6-3)19(24)22-20(30)21-14-7-9-15(10-8-14)23(25)26/h7-12H,4-6H2,1-3H3,(H2,21,22,24,30)
InChIKeyOJXHAWSGLGJXMP-UHFFFAOYSA-N
XLogP3.92
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.92
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

N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
3,4,5-triethoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
CID 1339210
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 3486164
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 3951324
4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2296882
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
3,5-dichloro-4-ethoxy-N-(4-nitrophenyl)benzamide
CID 2934653
N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17201421
3,4,5-triethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1048188

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide (CID 2899794) is 3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide is CCOc1cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is OJXHAWSGLGJXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-4-27-16-11-13(12-17(28-5-2)18(16)29-6-3)19(24)22-20(30)21-14-7-9-15(10-8-14)23(25)26/h7-12H,4-6H2,1-3H3,(H2,21,22,24,30).
What are the key properties of 3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide?
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 433.49 g/mol, XLogP of 3.92, 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-[(4-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2899794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).