CAS 56-04-2|6-Methyl-2-thiouracil|methylthiouracil|6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one|6-Methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-4-one|4-Hydroxy-2-mercapto-6-methylpyrimid...

基本信息

化学结构

分子式

C₅H₆N₂OS

分子量

142.17894

精确质量

142.02008382

电荷

InChI

InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)

InChIKey

HWGBHCRJGXAGEU-UHFFFAOYSA-N

Canonic Smiles

Cc1cc(=O)[nH]c(=S)[nH]1

Isomeric Smiles

[nH]1c(=S)[nH]c(=O)cc1C

计算属性

JChem

Acid pKa

8.0914755

质子受体

质子供体

LogD (pH = 5.5)

0.23555286

LogD (pH = 7.4)

0.15721829

Log P

0.2366513

摩尔折射率

39.7793

极化性

14.757935

极化表面积

41.13

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

6-Methyl-2-thiouracil6-Methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-4-one4-Hydroxy-2-mercapto-6-methylpyrimidineMethylthiouracil6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one4-Hydroxy-6-methyl-2-thiopyrimidine4-Hydroxy-2-mercapto-6-methylpyrimidine6-甲基-2-硫脲嘧啶6-甲基-2-硫脲嘧啶4-Hydroxy-2-mercapto 6-methylpyrimidine4-羟基-2-巯基-6-甲基嘧啶4-羟基-2-巯基-6-甲基嘧啶MZU甲基硫脲嘧啶6-Methyl-2-thiouracil6-Methyl-2-thiouracil

IUPAC传统名

methylthiouracil

IUPAC标准名

6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

名称和标识

数据登录号

CAS号

56-04-2

MDL号

MFCD00006040

PubChem CID

667493