2-메틸-2-티오프수두레아황산염

2-Methyl-2-thiopseudourea

HCID 5142CAS 2986-19-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CSC(=N)N
InChIKey: SDDKIZNHOCEXTF-UHFFFAOYSA-N
분자식: C2H6N2S
평균 분자량: 90.15 g/mol
단동위원소 질량: 90.02516937

이름 및 식별자

우선 이름: 2-Methyl-2-thiopseudourea
IUPAC: methyl carbamimidothioate
현지명: 2-메틸-2-티오프수두레아황산염
영어명: Methyl carbamimidothioate
분자식: C2H6N2S
분자량: 90.15

이름 및 동의어

2-methylisothioureamethyl carbamimidothioates-methylisothioureaCarbamimidothioic acid, methyl esterS-Methyl isothioureaS-methylthiourea2-methyl-2-thiopseudoureaS-MethylisothiouroniumS-MethylisothiopseudouroniummethylisothiuroniumES8C3884JW2-methyl-2-pseudothiourea

이름 더 보기

2-메틸-2-티오프수두레아황산염SMTS-METHYLISOTHIOURONIUM SULFATES-METHYLISOTHIOUREA HEMISULFATE SALTMETHYLISOTHIOUREA SULFATES-METHYLTHIOURONIUM SULFATESMITSMT SULFATE

pseudourea, 2-methyl-2-thio-RefChem:1806912986-19-8S-Methyl-isothioureacarbamimidothioic acid methyl ester2-Methyl-isothioureaS-methylpseudothioureaMFCD00129752

데이터베이스 식별자

CAS: 2986-19-8
PubChem CID: 5142
DTXSID: DTXSID60903780
ChEMBL: CHEMBL356703
UNII: ES8C3884JW
Nikkaji: J62.826C

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 75.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 5
형식 전하: 0
복잡도: 42

물리화학적 성질

녹는점: 240 · 240-241 °C (dec.)(lit.)
끓는 점: 138.8 · 138.8±23.0 °C(Predicted)
밀도: 1.26 · 1.26±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, protect from light
용해도: 2 O: · H2O: 0.1 g/mL, 투명, 무색
산도 계수 (pKa): 9.66 · 9.66±0.40(Predicted)
InChI: InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)
InChIKey: SDDKIZNHOCEXTF-UHFFFAOYSA-N
SMILES: C(=N)(SC)N

안전 및 규제

안전 데이터

wgk: 3
rtecs: UM9200000
ridadr: 2811
risk_code: 22
hazard_code: Xn
safety_code: 22-24/25

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

응용 분야

용도Methyl carbamimidothioate is an important organic reagent that can be used as a building block for the synthesis of many organic compounds, such as 2-(Methylthio)pyrimidine and so on.