for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | 2.1 |
|---|
| Canonical Smiles | C1=CC=C(C=C1)CCSC(=N)N |
|---|---|
| IUPAC Name | 2-phenylethyl carbamimidothioate |
| InChIKey | BQDZMSRPNHLCMX-UHFFFAOYSA-N |
| INCHI | 1S/C9H12N2S/c10-9(11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11) |
| Isomeric SMILES | C1=CC=C(C=C1)CCSC(=N)N |
| PubChem CID | 410658 |
| Molecular Weight | 180.27 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | Isothioureas Sulfenyl compounds Carboximidamides Organopnictogen compounds Imines Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Isothiourea - Sulfenyl compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Imine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Molecular Weight | 180.270 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 180.072 Da |
| Monoisotopic Mass | 180.072 Da |
| Topological Polar Surface Area | 75.200 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 141.000 |
| 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 |
