1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea - CAS 620960-26-1
Catalog: |
BB031414 |
Product Name: |
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea |
CAS: |
620960-26-1 |
Synonyms: |
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea; 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea |
IUPAC Name: | 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea |
Description: | 1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea (CAS# 620960-26-1) is a useful research chemical compound. |
Molecular Weight: | 413.42 |
Molecular Formula: | C17H21F6N3S |
Canonical SMILES: | CN(C)C1CCCCC1NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F |
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 |
InChI Key: | NQRCAVZHOLYEBJ-ZIAGYGMSSA-N |
Boiling Point: | 380.8±52.0 °C / 760 mmHg |
Melting Point: | 111-113 °C |
Storage: | Sealed in dry. Keep cold. |
LogP: | 5.34730 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020205537-A1 | Covalent modification and controlled delivery of mu opioid receptor antagonists | 20190329 |
CN-112955426-A | Process for preparing optically enriched aldol compounds | 20181029 |
US-2020024254-A1 | Method for producing optically active pyrrolidine compounds | 20170131 |
US-11104662-B2 | Method for producing optically active pyrrolidine compounds | 20170131 |
US-2021300896-A1 | Method for producing optically active pyrrolidine compounds | 20170131 |
Complexity: | 486 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 413.13603783 |
Formal Charge: | 0 |
Heavy Atom Count: | 27 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 413.13603783 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 59.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.7 |
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