CAS 6610-29-3 N-Methylhydrazinecarbothioamide (HCID 2723853)

基本情報

CAS: 6610-29-3
標準SMILES: CNC(=S)NN
InChIKey: PTVZQOAHCSKAAS-UHFFFAOYSA-N
分子式: C2H7N3S
平均分子量: 105.17 g/mol
単同位体質量: 105.03606841

名称と識別子

優先名称: N-Methylhydrazinecarbothioamide
IUPAC: 1-amino-3-methylthiourea
現地名: 4-メチルチオセミカルバジド
英語名: 4-Methylthiosemicarbazide
分子式: C2H7N3S
分子量: 105.16

名称と別名

6610-29-34-Methyl-3-thiosemicarbazide4-MethylthiosemicarbazideN-METHYLHYDRAZINECARBOTHIOAMIDEHydrazinecarbothioamide, N-methyl-MethylthiosemicarbazideSemicarbazide, 4-methyl-3-thio-1-Methyl-2-thiosemicarbazideN-MethylthiosemicarbazideDTXSID7044390B 11304-Methylhydrazinecarbothioamide

名称をさらに表示

4-メチルチオセミカルバジド4-(メチル)チオセミカルバジドメチルチオカルバミド酸ヒドラジド4-メチル-3-チオセミカルバジドb11304-Methylthiourea4-MethylthiosemicarbMethyl-3-thioseMicarbaz4-methyl thiosemicarbazid4-Methylthiosemicarbazide>

EINECS 229-563-2NSC 56911PK83E1T7764-MethylthiosemicarbazoneNSC-56911DTXCID5024390EC 229-563-24-N-METHYLTHIOSEMICARBAZIDE

データベース識別子

CAS: 6610-29-3
PubChem CID: 2723853
DTXSID: DTXSID7044390
ChEMBL: CHEMBL3182946
UNII: PK83E1T776
EC Number: 229-563-2
Nikkaji: J62.795J

物性

構造計算による物性

XLogP: -0.8
極性表面積: 82.2 Å²
水素結合供与体数: 3
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 6
形式電荷: 0
複雑度: 52

物理化学的性質

融点: 135 · 135-138 °C (lit.)
沸点: 168.4 · 168.4±23.0 °C(Predicted)
比重(密度): 1.155 · 1.155 (estimate)
蒸気圧: 0 Pa · 0Pa at 25℃
屈折率: 1.58 · 1.5800 (estimate)
貯蔵温度: Poison room
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 11.45 · 11.45±0.70(Predicted)
外見: 個体
色: ホワイトからオフホワイト
水溶解度: アルコールに可溶。水にわずかに溶ける。
BRN: 605575 · 605575
InChI: 1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)
InChIKey: PTVZQOAHCSKAAS-UHFFFAOYSA-N
SMILES: CNC(=S)NN
LogP: -1.21 · -1.21
CAS データベース: 6610 · 6610-29-3(CAS DataBase Reference)
EPAの化学物質情報: Hydrazinecarbothioamide, N-methyl- (6610-29-3)

化学的性質

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Cease Manufacture Update: 11-05-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/10986

Hazard Classes and CategoriesAcute Tox. 2 (100%)

法規制情報

Regulatory InformationStatus: Cease Manufacture Update: 11-05-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/10986

安全データ

wgk: 3
tsca: TSCA listed
rtecs: MV1407370
ridadr: UN 2811 6.1/PG 2
hs_code: 2930.90.9250
risk_code: 28
化審法: (9)-1443
hazard_code: T+
safety_code: 45-28A-1

化学と産業

用途と製造

General Manufacturing InformationHydrazinecarbothioamide, N-methyl-: ACTIVE

応用分野

使用4-Methyl-3-thiosemicarbazide is used in the analysis of electronic features of sulfur-using high-resolution, low-temperature X-ray diffraction data sets. Further, it acts as an intermediate in organic synthesis.

一般的な説明4-Methyl-3-thiosemicarbazide is a subject of considerable pharmacological interest owing to its wide range of biological effects.