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1048692-50-7 | (S)-1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-(dimethylamino)-3-methylbutan-2-yl)thiourea
CAS No: 1048692-50-7 Catalog No: AG0039X5 MDL No:
Product Description
Catalog Number:
AG0039X5
Chemical Name:
(S)-1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-(dimethylamino)-3-methylbutan-2-yl)thiourea
CAS Number:
1048692-50-7
Molecular Formula:
C16H21F6N3S
Molecular Weight:
401.4135
IUPAC Name:
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-(dimethylamino)-3-methylbutan-2-yl]thiourea
InChI:
InChI=1S/C16H21F6N3S/c1-9(2)13(8-25(3)4)24-14(26)23-12-6-10(15(17,18)19)5-11(7-12)16(20,21)22/h5-7,9,13H,8H2,1-4H3,(H2,23,24,26)/t13-/m1/s1
InChI Key:
KRYYOIQNEMXCQT-CYBMUJFWSA-N
SMILES:
CC([C@H](NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CN(C)C)C
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
401.136g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
401.415g/mol
Monoisotopic Mass:
401.136g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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