3D Mol Similar

シクロペンチル-チオ尿素

: IUPAC名称：cyclopentylthiourea; CAS登録番号: 102936-57-2; 分子量：144.24

見積りを送ります

1. 名前と識別子

: 1.1 商品名; シクロペンチル-チオ尿素; 1.2 同義語; N-シクロペンチルチオ尿素シクロペンチルチオ尿素

1.3 CAS登録番号: 102936-57-2

1.4 CID: 736945

1.5 分子式: C6H12N2S (isomer)

1.6 Inchi: InChI=1S/C6H12N2S/c7-6(9)8-5-3-1-2-4-5/h5H,1-4H2,(H3,7,8,9)

1.7 InchiKey: VEJCUYXHMQFYGE-UHFFFAOYSA-N

1.8 標準的な SMILES: C1CCC(C1)NC(=S)N

1.9 異性体 SMILES: C1CCC(C1)NC(=S)N

2. 性質

2.1 密度: 1.13

2.2 沸騰点: 241.1°Cat760mmHg

2.3 屈折率: 1.579

2.4 よび点: 99.6°C

2.5 PSA: 70.14000

2.6 logP: 1.85340

3. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

すべてを表示

4. NMR スペクトル

13C NMR : Predict

1H NMR : Predict

5. 合成路線

102936-57-2Total: 3 合成路線

1003-03-8 50 しいれ業者

102936-57-2 4 しいれ業者

文献:
Sahu; Meher; Naik; Nayak Journal of the Indian Chemical Society, 1985 , vol. 62, # 1 p. 71 - 73
産出: ~43%

70498-31-6

102936-57-2 4 しいれ業者

文献:
Boehringer Ingelheim (Canada) Ltd. Patent: US2003/224977 A1, 2003 ; Location in patent: Page 12 ;
産出: ~87%

33522-03-1 13 しいれ業者

102936-57-2 4 しいれ業者

文献:
Nam, Kee Dal; Han, Minsoo; Yoon, Jun; Kim, Eun-A; Cho, Sung-Woo; Hahn, Hoh-Gyu Bulletin of the Korean Chemical Society, 2013 , vol. 34, # 1 p. 271 - 274
産出: null

6. 前駆体と製品

上位製品:

33522-03-1

70498-31-6

1003-03-8

下流製品 :

860344-65-6

7. 計算化学データ

分子: 144.24g/mol
分子式: C₆H₁₂N₂S
Compound Is Canonicalized: True
XLogP3-AA: 0.8
Exact Mass: 144.07211956
Monoisotopic Mass: 144.07211956
Complexity: 108
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 70.1
Heavy Atom Count: 9
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: AAADccBjAABAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAHAQQAAAACCjBAAQBAALAAAAEAAAAAAAAAAAAAAkAAIAIAACAAAIAgAAEAAAAEAIAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. 推奨ベンダー

Global4しいれ業者すべてを表示 >>

Angene International Limited

Products:lab reagents, intermediates, bulk commodities, agro-chemicals, natural ingredients and active pharmaceutical ingredients (APIs)
Tel:852-852-81916999

N-Cyclopentylthiourea