2-아미노-5-벤질티오-1,3,4-티아디아졸

1,3,4-Thiadiazol-2-amine, 5-((phenylmethyl)thio)-

HCID 99285CAS 25660-71-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Nc1nnc(SCc2ccccc2)s1
InChIKey: BHIGBGKIAJJBGD-UHFFFAOYSA-N
분자식: C9H9N3S2
평균 분자량: 223.3 g/mol
단동위원소 질량: 223.02378965

이름 및 식별자

우선 이름: 1,3,4-Thiadiazol-2-amine, 5-((phenylmethyl)thio)-
IUPAC: 5-benzylsulfanyl-1,3,4-thiadiazol-2-amine
현지명: 2-아미노-5-벤질티오-1,3,4-티아디아졸
영어명: 2-Amino-5-benzylthio-1,3,4-thiadiazole
분자식: C9H9N3S2
분자량: 223.32

이름 및 동의어

2-amino-5-(benzylthio)-1,3,4-thiadiazole2-Amino-5-benzylmercapto-1,3,4-thiadiazole1,3,4-Thiadiazol-2-amine, 5-((phenylmethyl)thio)-5-((Phenylmethyl)thio)-1,3,4-thiadiazol-2-amineDTXSID90180365NSC 2044911,3,4-Thiadiazol-2-amine, 5-[(phenylmethyl)thio]-5-[(Phenylmethyl)thio]-1,3,4-thiadiazol-2-amineRefChem:412391DTXCID00102856806-931-625660-71-3

이름 더 보기

2-아미노-5-벤질티오-1,3,4-티아디아졸ABTDAURORA 22458AKOS BBS-00007946ZERENEX E/51112595,5'-OXYBIS(2-AMINOPHENOL)5-AMINO-2-BENZYLTHIO-1,3,4-THIADIAZOLE5-(Benzylthio)-1,3,4-thiadiazole-2-amine

5-(Benzylthio)-1,3,4-thiadiazol-2-amine2-benzylthio-5-amino-1,3,4-thiadiazole5-(benzylsulfanyl)-1,3,4-thiadiazol-2-amine5-benzylsulfanyl-1,3,4-thiadiazol-2-amine2-amino-5-benzylthio-1,3,4-thiadiazole5-Benzylsulfanyl-[1,3,4]thiadiazol-2-ylamineMFCD001842371,3,4-Thiadiazol-2-amine,5-[(phenylmethyl)thio]-

데이터베이스 식별자

CAS: 25660-71-3
PubChem CID: 99285
DTXSID: DTXSID90180365
ChEMBL: CHEMBL369173
EC Number: 806-931-6
Nikkaji: J1.524.510G

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 105 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 173

물리화학적 성질

녹는점: 157 to · 157.0 to 161.0 °C
끓는 점: 416.2 · 416.2±38.0 °C(Predicted)
밀도: 1.39 · 1.39±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 2.46 · 2.46±0.10(Predicted)
색상: 옅은 노란색에서 옅은 베이지까지

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.