| Canonical Smiles | C1=CC(=CC=C1NC(=S)NNC(=O)C2=CC=NC=C2)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 1-(4-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea |
| InChIKey | VBCDRHBVTYSPEW-UHFFFAOYSA-N |
| INCHI | 1S/C13H11N5O3S/c19-12(9-5-7-14-8-6-9)16-17-13(22)15-10-1-3-11(4-2-10)18(20)21/h1-8H,(H,16,19)(H2,15,17,22) |
| Isomeric SMILES | C1=CC(=CC=C1NC(=S)NNC(=O)C2=CC=NC=C2)[N+](=O)[O-] |
| PubChem CID | 3835669 |
| Molecular Weight | 317.33 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Pyridinecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridinecarboxamides |
| Alternative Parents | Nitrobenzenes Nitroaromatic compounds Thiosemicarbazides Heteroaromatic compounds Carboxylic acid hydrazides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organosulfur compounds Organooxygen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitrobenzene - Pyridinecarboxamide - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiosemicarbazide - Carboxylic acid hydrazide - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide. |
| External Descriptors | Not available |
| Molecular Weight | 317.330 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 317.058 Da |
| Monoisotopic Mass | 317.058 Da |
| Topological Polar Surface Area | 144.000 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 414.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
