CAS 620960-26-1 1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea (HCID 11486766)

기본 정보

CAS: 620960-26-1
표준 SMILES: CN(C)[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NQRCAVZHOLYEBJ-ZIAGYGMSSA-N
분자식: C17H21F6N3S
평균 분자량: 413.4 g/mol
단동위원소 질량: 413.13603783

이름 및 식별자

우선 이름: 1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea
IUPAC: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea
영어명: 1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-(-)-2-(dimethylamino)cyclohexyl]thiourea(R,R-TUC)
분자식: C17H21F6N3S
분자량: 413.42

이름 및 동의어

620960-26-11-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)cyclohexyl)thiourea1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thioureaRefChem:422877811-865-6MFCD098348391-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-(-)-2-(dimethylamino)cyclohexyl]thiourea(R,R-TUC)1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-(-)-2-(dimethylamino)cyclohexyl]thioureaDS-3777C17H21F6N3S1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-(-)-2-(dimeth1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-(-)-2-(dimethylamino)cyclohexyl]thiourea, AldrichCPR

이름 더 보기

1-[3,5-Bis(trifluoroMethyl)phenyl]-3-[(1R,2R) -2-(diMethylaMino)cyclohexyl]thioureaN-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1R,2R)-2-(dimethylamino)cyclohexyl]thioureaThiourea, N-[3,5-bis(trifluoroMethyl)phenyl]-N'-[(1R,2R)-2-(diMethylaMino)cyclohexyl]-1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2- (dimethylamino)cyclohexyl]thiourea,99%e.e.1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)cyclohexyl)thiourea - [B59009]

물성

구조 계산 물성

XLogP: 4.7
극성 표면적: 59.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 8
회전 가능 결합 수: 3
무거운 원자 수: 27
형식 전하: 0
복잡도: 486

물리화학적 성질

녹는점: 87 · 87-88°C
끓는 점: 380.8 · 380.8±52.0 °C(Predicted)
밀도: 1.33 · 1.33±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: 가루
산도 계수 (pKa): 11.76 · 11.76±0.70(Predicted)
색상: 하얀색
InChI: InChI=1S/C17H21F6N3S/c1-26(2)14-6-4-3-5-13(14)25-15(27)24-12-8-10(16(18,19)20)7-11(9-12)17(21,22)23/h7-9,13-14H,3-6H2,1-2H3,(H2,24,25,27)/t13-,14-/m1/s1
InChIKey: NQRCAVZHOLYEBJ-ZIAGYGMSSA-N
SMILES: N(C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)C(N[C@@H]1CCCC[C@H]1N(C)C)=S

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

공급사55 곳

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

Shanghai Innopharm Industrial Co., Ltd.+86-21-59960785 +86-17701845089 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

화합물 노트

불러오는 중…

1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea