기본 정보
- 표준 SMILES
CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)NC(=S)N1- InChIKey
WPWCZDIAJOUDBH-UHFFFAOYSA-N- 분자식
- C15H17N3O4S
- 평균 분자량
- 335.4 g/mol
이름 및 식별자
- 우선 이름
- Isopropyl 6-methyl-4-(3-nitrophenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
- IUPAC
- propan-2-yl 6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
이름 및 동의어
301233-27-2isopropyl 6-methyl-4-(3-nitrophenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylatepropan-2-yl 6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylateOprea1_791924WPWCZDIAJOUDBH-UHFFFAOYSA-NEBC-08445STK812510AKOS001310952AKOS016037978EN300-18173939SR-01000106833SR-01000106833-1
이름 더 보기
Z477456326-Methyl-5-(isopropyloxyarbonyl)-4-(3-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-thionepropan-2-yl 6-methyl-4-(3-nitrophenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate(+)-1,2,3,4-Tetrahydro-6-methyl-4-(3-nitrophenyl)-2-thioxo-5-pyrimidinecarboxylic acid, 1-methylethyl ester(-)-1,2,3,4-Tetrahydro-6-methyl-4-(3-nitrophenyl)-2-thioxo-5-pyrimidinecarboxylic acid, 1-methylethyl ester
데이터베이스 식별자
- PubChem CID
- 2748290
- ChEMBL
CHEMBL2398413
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 128 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 541
관련 반응
3건
화합물 노트
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