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

C17H17N3O4S — CID 4926948

IUPAC2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4S/c1-3-24-15-7-5-4-6-13(15)16(21)19-17(25)18-12-9-8-11(2)14(10-12)20(22)23/h4-10H,3H2,1-2H3,(H2,18,19,21,25)
InChIKeyDONYIGFIYNXTID-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.43
Rot. Bonds5

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

2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 4926948) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID4926948
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4S/c1-3-24-15-7-5-4-6-13(15)16(21)19-17(25)18-12-9-8-11(2)14(10-12)20(22)23/h4-10H,3H2,1-2H3,(H2,18,19,21,25)
InChIKeyDONYIGFIYNXTID-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

2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4950441
2-(2-methoxyethoxy)-N-(4-methyl-3-nitrophenyl)benzamide
CID 60567354
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355898
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773
N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide
CID 17100410
N-[(4-anilinophenyl)carbamothioyl]-2-ethoxybenzamide
CID 4926669
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 898993
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051240
2-ethoxy-N-[(4-iodophenyl)carbamothioyl]benzamide
CID 4926674
2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 17122993

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide (CID 4926948) is 2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide is CCOc1ccccc1C(=O)NC(=S)Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is DONYIGFIYNXTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-3-24-15-7-5-4-6-13(15)16(21)19-17(25)18-12-9-8-11(2)14(10-12)20(22)23/h4-10H,3H2,1-2H3,(H2,18,19,21,25).
What are the key properties of 2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
2-ethoxy-N-[(4-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 2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4926948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).