4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide

C17H17N3O4S — CID 4948861

IUPAC4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H17N3O4S/c1-3-24-13-9-7-12(8-10-13)16(21)19-17(25)18-14-5-4-6-15(11(14)2)20(22)23/h4-10H,3H2,1-2H3,(H2,18,19,21,25)
InChIKeyFWPXGKMXQUJJNA-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.43
Rot. Bonds5

About 4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide

4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 4948861) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID4948861
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H17N3O4S/c1-3-24-13-9-7-12(8-10-13)16(21)19-17(25)18-14-5-4-6-15(11(14)2)20(22)23/h4-10H,3H2,1-2H3,(H2,18,19,21,25)
InChIKeyFWPXGKMXQUJJNA-UHFFFAOYSA-N
XLogP3.43
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.43
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-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22777618
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760852
3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507405
4-(2-ethoxyethoxy)-N-(2-methyl-3-nitrophenyl)benzamide
CID 17112581
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide
CID 18231124
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1339515
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 17099522
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
N-(2-methyl-3-nitrophenyl)-4-phenylmethoxybenzamide
CID 9395656

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide (CID 4948861) is 4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is FWPXGKMXQUJJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-3-24-13-9-7-12(8-10-13)16(21)19-17(25)18-14-5-4-6-15(11(14)2)20(22)23/h4-10H,3H2,1-2H3,(H2,18,19,21,25).
What are the key properties of 4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 359.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4948861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).