1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile (CAS 95546-96-6) — formula C11H12N2S, molecular weight 204.29; category organic chemicals.
| CAS Number | 95546-96-6 |
|---|---|
| Molecular Formula | C11H12N2S |
| Molecular Weight | 204.29 |
| LogP | 1.6 |
| Category | Organic Chemicals |
1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile is a carbon-based organic compound with CAS registry number 95546-96-6 and molecular formula C11H12N2S (molecular weight 204.29), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 95546-96-6
Its molecular formula C11H12N2S comprises 11 C, 12 H, 2 N, 1 S atoms.
Also known as: 1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile · 1-甲基-3-硫代-2,3,5,6,7,8-六氢异喹啉-4-甲腈
Category: organic chemicals
The CAS registry number of 1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile is 95546-96-6.
Molecular formula C11H12N2S, molecular weight 204.29.
It is also registered under: 1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile, 1-甲基-3-硫代-2,3,5,6,7,8-六氢异喹啉-4-甲腈.
Category: Organic Chemicals.
Independent reference data for 1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile (CAS 95546-96-6), compiled from public chemistry databases.
| CAS 号 | 95546-96-6 |
|---|---|
| PubChem CID | 3772923 |
| 分子式 | C11H12N2S |
| IUPAC 名称 | 1-methyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile |
| UNII（FDA） | HMS2651G16 |
| Molecular Weight | 204.29 |
|---|---|
| XLogP3 | 1.6 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 204.07211956 |
| Monoisotopic Mass | 204.07211956 |
| Topological Polar Surface Area | 67.9 |
| Heavy Atom Count | 14 |
95546-96-6; 1-methyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile; SMR000146729; MLS000554412; 3-Mercapto-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile; 1-methyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile; 1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile; 1-methyl-3-thioxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile; 3-Mercapto-1-methyl-5,6,7,8-tetrahydro-isoquinoline-4-carbonitrile; 4-Isoquinolinecarbonitrile, 2,3,5,6,7,8-hexahydro-1-methyl-3-thioxo-; CHEMBL1509207; BDBM80125; cid_3772923; HMS2651G16; ALBB-020814; STK788574
1-甲基-3-硫代-2,3,5,6,7,8-六氢异喹啉-4-甲腈 · CAS 95546-96-6 · C11H12N2S. UNII HMS2651G16.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.