(Z)-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-(4-((perfluoropropyl)thio)phenyl)carbamimidothioic acid
기본 정보
- 표준 SMILES
Cc1c(NC(=S)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)c(=O)n(-c2ccccc2)n1C- InChIKey
KXUYBZIWIDNAMI-UHFFFAOYSA-N- 분자식
- C21H17F7N4OS2
- 평균 분자량
- 538.5 g/mol
- 단동위원소 질량
- 538.07320066
이름 및 식별자
- 우선 이름
- (Z)-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-(4-((perfluoropropyl)thio)phenyl)carbamimidothioic acid
- IUPAC
- 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea
이름 및 동의어
304475-00-1ZINC11852724(Z)-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-{4-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]phenyl}carbamimidothioic acidF0807-08181-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-{4-[(heptafluoropropyl)sulfanyl]phenyl}thiourea(Z)-N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-(4-((perfluoropropyl)thio)phenyl)carbamimidothioic acidDTXSID101368719SMSSF-0061196MFCD01419478STK073671STL326757AKOS001012628
이름 더 보기
AKOS003619287AKOS0036246931-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thioureaST50113064Z56766836S=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)Nc1ccc(cc1)SC(C(C(F)(F)F)(F)F)(F)F1(15dimethyl3oxo2phenylpyrazol4yl)3(4(1122333heptafluoropropylsulfanyl)phenyl)thioureaCC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NC3=CC=C(C=C3)SC(C(C(F)(F)F)(F)F)(F)F
데이터베이스 식별자
- PubChem CID
- 2328551
- DTXSID
DTXSID101368719- EC Number
- 166-667-6
물성
구조 계산 물성
- XLogP
- 6.4
- 극성 표면적
- 105 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 838
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