기본 정보
- CAS
494217-75-3- 표준 SMILES
CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)sc2c1CCCCC2- InChIKey
PSPHJQXMHMKZBP-UHFFFAOYSA-N- 분자식
- C19H23ClN4O3S2
- 평균 분자량
- 455 g/mol
- 단동위원소 질량
- 454.0900106
이름 및 식별자
- 우선 이름
- ethyl 2-[(4-chloro-2,5-dimethylpyrazole-3-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- IUPAC
- ethyl 2-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- 영어명
- ethyl 2-[({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
- 분자식
- C19H23ClN4O3S2
- 분자량
- 454.99392
이름 및 동의어
ethyl 2-({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]carbamothioyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateSTL403163AKOS003991949ethyl 2-[(4-chloro-2,5-dimethylpyrazole-3-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateAK-968/41024489494217-75-3ethyl 2-(3-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)thioureido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateethyl 2-[({[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylateethyl 2-{[(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)carbamothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
데이터베이스 식별자
- CAS
494217-75-3- PubChem CID
- 995851
물성
구조 계산 물성
- XLogP
- 5.2
- 극성 표면적
- 146 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 641
화학 및 산업
공급사1 곳
SPECS[email protected]
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