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4-(((Cyanoimino)(methylsulfanyl)methyl)amino)-1,2-dimethylbenzene , CAS No.72499-79-7
AVAILABLE TO ORDER
Storage
Room temperature
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Storage
Room temperature
Names and Identifiers
| Canonical Smiles | CC1=C(C=C(C=C1)N=C(NC#N)SC)C |
|---|---|
| IUPAC Name | methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate |
| InChIKey | VJDFVCFNOXUOHG-UHFFFAOYSA-N |
| INCHI | 1S/C11H13N3S/c1-8-4-5-10(6-9(8)2)14-11(15-3)13-7-12/h4-6H,1-3H3,(H,13,14) |
| Isomeric SMILES | CC1=C(C=C(C=C1)N=C(NC#N)SC)C |
| PubChem CID | 3495063 |
| Molecular Weight | 219.31 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 219.310 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 219.083 Da |
| Monoisotopic Mass | 219.083 Da |
| Topological Polar Surface Area | 73.500 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 279.000 |
| 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 |
Solution Calculators
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