4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide

C16H16N4O4S — CID 1338821

IUPAC4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O4S/c1-3-24-13-7-6-11(9-12(13)20(22)23)15(21)19-16(25)18-14-10(2)5-4-8-17-14/h4-9H,3H2,1-2H3,(H2,17,18,19,21,25)
InChIKeySMQOWIWVCZOOCH-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.82
Rot. Bonds5

About 4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide

4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 1338821) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide
PubChem CID1338821
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O4S/c1-3-24-13-7-6-11(9-12(13)20(22)23)15(21)19-16(25)18-14-10(2)5-4-8-17-14/h4-9H,3H2,1-2H3,(H2,17,18,19,21,25)
InChIKeySMQOWIWVCZOOCH-UHFFFAOYSA-N
XLogP2.82
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide (CID 1338821) is 4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is SMQOWIWVCZOOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-3-24-13-7-6-11(9-12(13)20(22)23)15(21)19-16(25)18-14-10(2)5-4-8-17-14/h4-9H,3H2,1-2H3,(H2,17,18,19,21,25).
What are the key properties of 4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide?
4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 360.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 1338821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).