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1314743-49-1 | Thiourea, N-[3,5-bis(trifluoromethyl)phenyl]-N'-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]-
CAS No: 1314743-49-1 Catalog No: AG000W96 MDL No:
Product Description
Catalog Number:
AG000W96
Chemical Name:
Thiourea, N-[3,5-bis(trifluoromethyl)phenyl]-N'-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]-
CAS Number:
1314743-49-1
Molecular Formula:
C19H23F6N3S
Molecular Weight:
439.4614
IUPAC Name:
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]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-/m1/s1
InChI Key:
BSICYYMKFDEOFB-HZPDHXFCSA-N
SMILES:
S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@@H]1CCCC[C@H]1N1CCCC1
Properties
Complexity:
539
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
439.152g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
439.464g/mol
Monoisotopic Mass:
439.152g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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