기본 정보
- CAS
31895-21-3- 표준 SMILES
CN(C)C1CSSSC1- InChIKey
DNVLJEWNNDHELH-UHFFFAOYSA-N- 분자식
- C5H11NS3
- 평균 분자량
- 181.4 g/mol
- 단동위원소 질량
- 181.00536288
개요
Thiocyclam is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxalate salt, known as thyocyclam oxalate) as a broad-spectrum insecticide, but it is also toxic to bees, fish and other aquatic organisms. It is not approved for use within the European Union. It has a role as an agrochemical and a nicotinic acetylcholine receptor agonist. It is an organosulfur heterocyclic compound and a nereistoxin analogue insecticide. It is a conjugate base of a thiocyclam(1+). It derives from a hydride of a 1,2,3-trithiane.
이름 및 식별자
- 우선 이름
- Thiocyclam
- IUPAC
- N,N-dimethyltrithian-5-amine
- 현지명
- 티오시클람
- 영어명
- Thiocyclam
- 분자식
- C5H11NS3
- 분자량
- 181.34
이름 및 동의어
Thiocyclam31895-21-3N,N-dimethyl-1,2,3-trithian-5-amineThiocyclame5-(Dimethylamino)-1,2,3-trithianeN,N-Dimethyl-1,2,3-trithian-5-ylamine9YQ0903F7VCHEBI:4947DTXSID9047209RefChem:189496DTXCID7027209Sultamine
이름 더 보기
티오시클람N,N-다이메틸-1,2,3-트라이티안-5-일아민싸이오사이클암 수소 옥살레이트5-(다이메틸아미노)-1,2,3-트라이싸이에인N,N-다이메틸-1,2,3-트라이싸이안-5-아민N,N-다이메틸-1,2,3-트라이싸이안-5-일아민C11473EvisekehiocyclamThiocyclam 50% SPThiocyclam in methanol
N,N-dimethyltrithian-5-amine1,2,3-Trithian-5-amine, N,N-dimethyl-Thiocyclam [BSI:ISO]Thiocyclame [ISO-French]BRN 4738857EbisectUNII-9YQ0903F7VTHIOCYCLAM [ISO]
데이터베이스 식별자
- CAS
31895-21-3- PubChem CID
- 35970
- DTXSID
DTXSID9047209- ChEMBL
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 79.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 80.3
실험 및 물리화학적 성질
Pesticides
Insecticides
Active substance -> EU Pesticides database: Not approved
Insecticides
물리화학적 성질
- 끓는 점
- 280.7 · 280.7±50.0 °C(Predicted)
- 밀도
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- 증기압
- 3 x · 3 x 10-2 Pa (25 °C, est.)
- 산도 계수 (pKa)
- 7 · 7.0 (base)
- InChI
- InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3
- InChIKey
- DNVLJEWNNDHELH-UHFFFAOYSA-N
- SMILES
- S1CC(N(C)C)CSS1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P264, P270, P271, P301+P316, P304+P340, P308+P316, P317, P319, P321, P330, P405, and P501 (click each P-code to see the statement)
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P264, P270, P271, P301+P316, P304+P340, P308+P316, P317, P319, P321, P330, P332+P317, P405, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory Information2002/2076
Hazard Classes and Categories
Acute toxicity (Oral) - Category 3
Acute toxicity (Oral) - Category 3
안전 데이터
- 기존화학 물질
- KE-11885
- 함량 및 규제정보
- 물질구분: 유독물질; 혼합물(제품)함량정보: 티오시클람 및 이를 3% 이상 함유한 혼합물
- 유해화학물질 필터링
- 97-1-321
화학 및 산업
용도 및 제조
Use ClassificationInsecticides
응용 분야
용도Thiocyclam is a pro-insecticide of the natural toxin nereistoxin and is rapidly converted into the latter in biological media. It has limited systemic activity with stomach and contact action. It causes paralysis by ganglionic blocking action on the insect central nervous system. It is used as the hydrogen oxalate salt. This is converted to the active nereistoxin, and its oxide in soils and plants and these are ultimately broken down into smaller molecules.
상·하류 제품 정보
상류 원료
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