1-ISOBUTYL-1H-BENZIMIDAZOLE-2-THIOL
- Iupac Name：3-(2-methylpropyl)-1H-benzimidazole-2-thione
- CAS No.: 55489-14-0
- Molecular Weight：206.31
- Modify Date.: 2022-11-06 22:49
1. Names and Identifiers
- 1.1 Name
- 1-ISOBUTYL-1H-BENZIMIDAZOLE-2-THIOL
- 1.2 Synonyms
1-ISOBUTYL-1H-BENZOIMIDAZOLE-2-THIOL 3-(2-methylpropyl)-1H-benzimidazole-2-thione ChemDiv3_004969 EU-0082519 IDI1_022879 IFLAB-BB F0783-0002 STOCK2S-31013
- 1.3 CAS No.
- 55489-14-0
- 1.4 CID
- 755554
- 1.5 Molecular Formula
- C11H14N2S (isomer)
- 1.6 Inchi
- InChI=1S/C11H14N2S/c1-8(2)7-13-10-6-4-3-5-9(10)12-11(13)14/h3-6,8H,7H2,1-2H3,(H,12,14)
- 1.7 InChIkey
- PDEPCYZELSULEW-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC(C)CN1C2=CC=CC=C2NC1=S
- 1.9 Isomers Smiles
- CC(C)CN1C2=CC=CC=C2NC1=S
2. Properties
- 2.1 Density
- 1.19±0.1 g/cm3(Predicted)
- 2.1 Boiling point
- 307.6±25.0 °C(Predicted)
- 2.1 PSA
- 56.62000
- 2.1 logP
- 2.98100
- 2.1 pKa
- 11.00±0.30(Predicted)
3. Safety and Handling
- 3.1 Hazard Class
- IRRITANT
4. Computational chemical data
- Molecular Weight: 206.31g/mol
- Molecular Formula: C11H14N2S
- Compound Is Canonicalized: True
- XLogP3-AA: 2.7
- Exact Mass: 206.08776963
- Monoisotopic Mass: 206.08776963
- Complexity: 227
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 47.4
- Heavy Atom Count: 14
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAQQAAAADQjBEAQzwIPAAACEACRCQACCAAAhAgkIiAAIdIiIYCLAkZGUIAhokALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
5. Recommended Suppliers
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- Tel:732 355 9920 ext. 102
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6. Realated Product Infomation
![isobutyl-5-p-tolyI-4H-[1,2,4]triazole-3-thiol](https://structimg.guidechem.com/2/26/2923045.png)
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