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4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

CAS: 155180-53-3

Formula: C17H18F3N3O2S

SMILES: CC1(C)N(CCCCO)C(=S)N(C1=O)C1=CC=C(C#N)C(=C1)C(F)(F)F

IUPAC: 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

InChI: InChI=1S/C17H18F3N3O2S/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3

Composition: C (52.98%), H (4.71%), F (14.79%), N (10.90%), O (8.30%), S (8.32%)

Molar Mass: 385.41

Atom Count: 44

Heavy Atom Count: 26

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 385.107182495
Formal Charge 0
FSP3 0.47
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey FIDNKDVRTLFETI-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 95.31
Topological Polar Surface Area 67.57
Polarizability 35.5
Ring Count 2
Rotatable Bond Count 6

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