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N-benzyl-2-({[3,5-bis(trifluoromethyl)phenyl]carbamothioyl}amino)-3,3-dimethylbutanamide

N-benzyl-2-({[3,5-bis(trifluoromethyl)phenyl]carbamothioyl}amino)-3,3-dimethylbutanamide

Formula: C22H23F6N3OS

SMILES: CC(C)(C)C(NC(=S)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)NCC1=CC=CC=C1

IUPAC: N-benzyl-2-({[3,5-bis(trifluoromethyl)phenyl]carbamothioyl}amino)-3,3-dimethylbutanamide

InChI: InChI=1/C22H23F6N3OS/c1-20(2,3)17(18(32)29-12-13-7-5-4-6-8-13)31-19(33)30-16-10-14(21(23,24)25)9-15(11-16)22(26,27)28/h4-11,17H,12H2,1-3H3,(H,29,32)(H2,30,31,33)

Composition: C (53.76%), H (4.72%), F (23.19%), N (8.55%), O (3.26%), S (6.52%)

Molar Mass: 491.5

Atom Count: 56

Heavy Atom Count: 33

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 1
Exact Mass 491.146602525
Formal Charge 0
FSP3 0.36
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 1
Hydrogen Bond Donor Count 3
InChIKey HKQFYPRYZQZAHT-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 119.74
Topological Polar Surface Area 53.16
Polarizability 43.74
Ring Count 2
Rotatable Bond Count 8

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Molecule Market Select
Purity LeadTime Formula UnitPrice
98% <10 Days C22H23F6N3OS Quote Only
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