아미디노티오요소

Amidinothiourea

HCID 2724563

기본 정보

CAS: 2114-02-5
표준 SMILES: NC(=S)N=C(N)N
InChIKey: OKGXJRGLYVRVNE-UHFFFAOYSA-N
분자식: C2H6N4S
평균 분자량: 118.16 g/mol
단동위원소 질량: 118.03131719

개요

May protect against hypoxic damage; proposed for treatment of shock due to trauma or blood loss; also stimulates paretic gastrointestinal system.

이름 및 식별자

우선 이름: Amidinothiourea
IUPAC: diaminomethylidenethiourea
현지명: 아미디노티오요소
영어명: Amidinothiourea
분자식: C2H6N4S
분자량: 118.16

이름 및 동의어

GUANYLTHIOUREAAmidinothiourea2114-02-5N-AmidinothioureaThiodicyanodiamidineGutimine1-AmidinothioureaGuthimineThiourea, (aminoiminomethyl)-Urea, 1-amidino-2-thio-LF1NJY8ID8NSC-55743

이름 더 보기

2-이미노-4-트리오뷰렛아미디노티오요소아미디노티오요소(AMIDINOTHIOUREA)2-이미노-4-티오바이우렛ASUGTU1-amidino-2-thioureaGuthiminGuanphenisin BP

DTXSID50175378GuthymineGutiminRefChem:389028DTXCID6097869218-308-02-Imino-4-thiobiuretdiaminomethylidenethiourea

데이터베이스 식별자

CAS: 2114-02-5
PubChem CID: 2724563
DTXSID: DTXSID50175378
UNII: LF1NJY8ID8
EC Number: 218-308-0
Nikkaji: J1.796E

물성

구조 계산 물성

XLogP: -1.3
극성 표면적: 123 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 7
형식 전하: 0
복잡도: 102

물리화학적 성질

녹는점: 171 · 171-173 °C(lit.)
끓는 점: 231.2 · 231.2±23.0 °C(Predicted)
밀도: 1.301 · 1.301 (estimate)
굴절률: 1.5605 · 1.5605 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 11.89 · 11.89±0.70(Predicted)
물리적 상태: 결정질 분말 또는 결정
색상: 흰색에서 황백색까지
수소이온지수(pH): 8.87 at · 8.87 at 24.1℃ and 10g/L
수용성: 7 g/100mL · 7g/100mL(20℃)
BRN: 1756620 · 1756620
InChI: InChI=1S/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
InChIKey: OKGXJRGLYVRVNE-UHFFFAOYSA-N
SMILES: N(C(N)=N)C(N)=S
LogP: 1.8 at · 1.8 at 30℃ and pH7.86

화학적 성질

white to off-white crystals or crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 23-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18214

Hazard Classes and CategoriesAcute Tox. 4 (20%)

안전 데이터

wgk: 3
rtecs: YR8250000
ridadr: 2811
독성: mouse,LD50,intraperitoneal,1440mg/kg (1440mg/kg),Pharmaceutical Chemistry Journal Vol. 30, Pg. 181, 1996.
HS 번호: 29309090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-37/39-24/25-23
포장분류: III
기존화학 물질: KE-05-0115
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2-Imino-4-thiobiuret is used in the design and synthesis of guanylthiourea derivatives which are potential inhibitors of plasmodium falciparum dihydrofolate reductase enzyme. 2-Imino-4-thiobiuret is also used as a reagent in recyclization reactions of N-arylmaleimides with polynucleophilic compounds.