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3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S,2S)-2-(pyrrolidin-1-yl)cyclohexyl]thiourea

3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S,2S)-2-(pyrrolidin-1-yl)cyclohexyl]thiourea

CAS: 1248348-67-5

Formula: C19H23F6N3S

SMILES: FC(F)(F)C1=CC(=CC(NC(=S)N[C@H]2CCCC[C@@H]2N2CCCC2)=C1)C(F)(F)F

IUPAC: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S,2S)-2-(pyrrolidin-1-yl)cyclohexyl]thiourea

InChI: InChI=1S/C19H23F6N3S/c20-18(21,22)12-9-13(19(23,24)25)11-14(10-12)26-17(29)27-15-5-1-2-6-16(15)28-7-3-4-8-28/h9-11,15-16H,1-8H2,(H2,26,27,29)/t15-,16+/m0/s1

Composition: C (51.93%), H (5.28%), F (25.94%), N (9.56%), S (7.30%)

Molar Mass: 439.46

Atom Count: 52

Heavy Atom Count: 29

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 2
Exact Mass 439.151687905
Formal Charge 0
FSP3 0.63
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 1
Hydrogen Bond Donor Count 2
InChIKey BSICYYMKFDEOFB-HOTGVXAUSA-N
Lipinski's Rule of Five
Molar Refractivity 106.08
Topological Polar Surface Area 27.3
Polarizability 38.56
Ring Count 3
Rotatable Bond Count 5

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