기본 정보
- CAS
959573-35-4- 표준 SMILES
Cc1cc(C(=O)NNC(=S)Nc2cccc(C(F)(F)F)c2)nn1C- InChIKey
CUYIHMJYROPLDA-UHFFFAOYSA-N- 분자식
- C14H14F3N5OS
- 평균 분자량
- 357.36 g/mol
- 단동위원소 질량
- 357.08711575
이름 및 식별자
- 우선 이름
- 1,5-Dimethyl-1H-pyrazole-3-carboxylic acid 2-(thioxo((3-(trifluoromethyl)phenyl)amino)methyl)hydrazide
- IUPAC
- 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
이름 및 동의어
959573-35-41,5-Dimethyl-1H-pyrazole-3-carboxylic acid 2-[thioxo[[3-(trifluoromethyl)phenyl]amino]methyl]hydrazide1,5-Dimethyl-1H-pyrazole-3-carboxylic acid 2-(thioxo((3-(trifluoromethyl)phenyl)amino)methyl)hydrazideRefChem:221318MLS001098080SMR0006577462-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-[3-(trifluoromethyl)phenyl]-1-hydrazinecarbothioamide1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thioureaCHEMBL1346604cid_2743312BDBM114577DTXSID801112452
이름 더 보기
HMS2991K211-[(1,5-dimethylpyrazol-3-yl)carbonylamino]-3-[3-(trifluoromethyl)phenyl]thiourea1-[[(1,5-dimethyl-3-pyrazolyl)-oxomethyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea2-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]hydrazine-1-carbothioamide
데이터베이스 식별자
- CAS
959573-35-4- PubChem CID
- 2743312
- DTXSID
DTXSID801112452- ChEMBL
CHEMBL1346604
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 103 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 476
실험 및 물리화학적 성질
Solubility41.2 [ug/mL] (The mean of the results at pH 7.4)
관련 반응
0건
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