| CAS Number | 1311318-22-5 |
| Catalog Number | AG01AIMS |
| Chemical Name | 1-({3-[(dimethylamino)methyl]phenyl}sulfanyl)-N,N-dimethylformamide |
| IUPAC Name | S-[3-[(dimethylamino)methyl]phenyl] N,N-dimethylcarbamothioate |
| InChI | InChI=1S/C12H18N2OS/c1-13(2)9-10-6-5-7-11(8-10)16-12(15)14(3)4/h5-8H,9H2,1-4H3 |
| InChI Key | MWIXTTINIZSBDE-UHFFFAOYSA-N |
| MDL Number | MFCD18917334 |
| Molecular Formula | C12H18N2OS |
| Molecular Weight | 238.3491 |
| SMILES | CN(CC1=CC(SC(N(C)C)=O)=CC=C1)C |
| Synonyms | 1-({3-[(dimethylamino)methyl]phenyl}sulfanyl)-N,N-dimethylformamide,
1311318-22-5,
ZINC68592421,
NE16421,
EN300-78384,
|
| Complexity | 231 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.114g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.349g/mol |
| Monoisotopic Mass | 238.114g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 48.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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