1-[(4-Fluoro-2-isopropyl-phenyl)carbamothioyl]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (HCID 90404410)

기본 정보

표준 SMILES: CC(C)c1cc(F)ccc1NC(=S)NC(=O)NCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: IBNYMBWBXAXYNM-UHFFFAOYSA-N
분자식: C28H26F4N6O2S
평균 분자량: 586.6 g/mol
단동위원소 질량: 586.17740792

이름 및 식별자

우선 이름: 1-[(4-Fluoro-2-isopropyl-phenyl)carbamothioyl]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
IUPAC: 1-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

이름 및 동의어

1-[(4-fluoro-2-isopropyl-phenyl)carbamothioyl]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]ureaSCHEMBL16030397SCHEMBL306042441-[(4-fluoro-2-isopropyl-phenyl)carbamothioyl]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]urea

데이터베이스 식별자

PubChem CID: 90404410

물성

구조 계산 물성

XLogP: 7.5
극성 표면적: 125 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 9
회전 가능 결합 수: 8
무거운 원자 수: 41
형식 전하: 0
복잡도: 860

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