≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light,Argon charged Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 2.2 |
|---|
| Canonical Smiles | C1=CC=C(C=C1)CNC2=NNC(=S)S2 |
|---|---|
| IUPAC Name | 5-(benzylamino)-3H-1,3,4-thiadiazole-2-thione |
| InChIKey | QWHHWOMUBFYDRB-UHFFFAOYSA-N |
| INCHI | 1S/C9H9N3S2/c13-9-12-11-8(14-9)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13) |
| Isomeric SMILES | C1=CC=C(C=C1)CNC2=NNC(=S)S2 |
| PubChem CID | 830422 |
| Molecular Weight | 223.3 |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzylamines |
| Alternative Parents | Secondary alkylarylamines 2-amino-1,3,4-thiadiazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzylamine - Secondary aliphatic/aromatic amine - 2-amino-1,3,4-thiadiazole - Azole - Thiadiazole - Heteroaromatic compound - Secondary amine - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group. |
| External Descriptors | Not available |
| Molecular Weight | 223.300 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 223.024 Da |
| Monoisotopic Mass | 223.024 Da |
| Topological Polar Surface Area | 93.800 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 246.000 |
| 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 |
