N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide

C23H27F3N2S — CID 146720829

IUPACN-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide
SMILESCc1cc(CC(=S)N[C@@H]2CCCC[C@H]2NCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N2S/c1-16-11-18(13-19(12-16)23(24,25)26)14-22(29)28-21-10-6-5-9-20(21)27-15-17-7-3-2-4-8-17/h2-4,7-8,11-13,20-21,27H,5-6,9-10,14-15H2,1H3,(H,28,29)/t20-,21-/m1/s1
InChIKeyREWGILVKRUKLOE-NHCUHLMSSA-N
MW420.54 g/mol
LogP5.57
Rot. Bonds6

About N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide

N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide (PubChem CID 146720829) has the molecular formula C23H27F3N2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide
PubChem CID146720829
Molecular FormulaC23H27F3N2S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC NameN-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide
SMILESCc1cc(CC(=S)N[C@@H]2CCCC[C@H]2NCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N2S/c1-16-11-18(13-19(12-16)23(24,25)26)14-22(29)28-21-10-6-5-9-20(21)27-15-17-7-3-2-4-8-17/h2-4,7-8,11-13,20-21,27H,5-6,9-10,14-15H2,1H3,(H,28,29)/t20-,21-/m1/s1
InChIKeyREWGILVKRUKLOE-NHCUHLMSSA-N
XLogP5.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylethyl)-N-[3-(trifluoromethyl)benzyl]-4-piperidinamine
CID 26458299
4-benzhydryl-N-ethylpiperazine-1-carbothioamide
CID 796303
(alphaS,2S)-alpha-[3-(Trifluoromethyl)phenyl]-1-benzhydrylazetidine-2alpha-methanamine
CID 10194236
[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-(2-p-tolyl-ethyl)-amine
CID 44401048
Phenethylamine, N-benzyl-alpha-methyl-m-trifluoromethyl-
CID 3046410
(1S,2S)-(-)-N,N'-Dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethylenediamine
CID 7018190
4-(diphenylmethyl)-N-propylpiperazine-1-carbothioamide
CID 3192043
(3,5-Bis-trifluoromethyl-benzyl)-[1-(methylamino-phenyl-methyl)-cyclopropyl]-amine
CID 10001148
(5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-phenylimidazolidine-2-thione
CID 16745776
(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-phenylpiperazine
CID 44143123
(2S)-N2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-phenylpropane-1,2-diamine
CID 44143131
C-[(R)-C-((R)-1-Benzhydryl-azetidin-2-yl)-C-(3-trifluoromethyl-phenyl)]-methylamine
CID 44337131

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide?
The IUPAC name of N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide (CID 146720829) is N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide.
What is the SMILES notation for N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide?
The canonical SMILES for N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide is Cc1cc(CC(=S)N[C@@H]2CCCC[C@H]2NCc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide?
The InChIKey is REWGILVKRUKLOE-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H27F3N2S/c1-16-11-18(13-19(12-16)23(24,25)26)14-22(29)28-21-10-6-5-9-20(21)27-15-17-7-3-2-4-8-17/h2-4,7-8,11-13,20-21,27H,5-6,9-10,14-15H2,1H3,(H,28,29)/t20-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide?
N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide has a molecular weight of 420.54 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide is sourced from PubChem (CID 146720829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).