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

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

CAS: 1048692-50-7

Formula: C16H21F6N3S

SMILES: CC(C)[C@@H](CN(C)C)NC(=S)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

IUPAC: 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

Composition: C (47.87%), H (5.27%), F (28.40%), N (10.47%), S (7.99%)

Molar Mass: 401.42

Atom Count: 47

Heavy Atom Count: 26

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	401.13603784
Formal Charge	0
FSP3	0.56
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	2
InChIKey	KRYYOIQNEMXCQT-CYBMUJFWSA-N
Lipinski's Rule of Five
Molar Refractivity	95.87
Topological Polar Surface Area	27.3
Polarizability	34.53
Ring Count	1
Rotatable Bond Count	7

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