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

C23H26BrF3N2S — CID 159549773

IUPACN-[(1R,2R)-2-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide
SMILESCc1cc(CC(=S)N[C@@H]2CCCC[C@H]2NCc2ccccc2Br)cc(C(F)(F)F)c1
InChIInChI=1S/C23H26BrF3N2S/c1-15-10-16(12-18(11-15)23(25,26)27)13-22(30)29-21-9-5-4-8-20(21)28-14-17-6-2-3-7-19(17)24/h2-3,6-7,10-12,20-21,28H,4-5,8-9,13-14H2,1H3,(H,29,30)/t20-,21-/m1/s1
InChIKeyMFFYEJNSAXRHON-NHCUHLMSSA-N
MW499.44 g/mol
LogP6.34
Rot. Bonds6

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

N-[(1R,2R)-2-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide (PubChem CID 159549773) has the molecular formula C23H26BrF3N2S and a molecular weight of 499.44 g/mol. Its IUPAC name is N-[(1R,2R)-2-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide
PubChem CID159549773
Molecular FormulaC23H26BrF3N2S
Molecular Weight499.44 g/mol
Exact Mass498.10
IUPAC NameN-[(1R,2R)-2-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide
SMILESCc1cc(CC(=S)N[C@@H]2CCCC[C@H]2NCc2ccccc2Br)cc(C(F)(F)F)c1
InChIInChI=1S/C23H26BrF3N2S/c1-15-10-16(12-18(11-15)23(25,26)27)13-22(30)29-21-9-5-4-8-20(21)28-14-17-6-2-3-7-19(17)24/h2-3,6-7,10-12,20-21,28H,4-5,8-9,13-14H2,1H3,(H,29,30)/t20-,21-/m1/s1
InChIKeyMFFYEJNSAXRHON-NHCUHLMSSA-N
XLogP6.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 56.34
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-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride
CID 53326269
N1-[(4-bromophenyl)methyl]-N2-(m-tolylmethyl)cyclohexane-1,2-diamine dihydrochloride
CID 71500069
1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 43079351
2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzenecarbothioamide
CID 134217864
(2R,5S)-1-[(2-bromophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine
CID 146529572
N-[(1R,2R)-2-(benzylamino)cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide
CID 146720829
N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide
CID 158880817
trans-(1R,2R)-1-N,2-N-bis[(2-bromophenyl)methyl]cyclohexane-1,2-diamine
CID 134962742
1-[(3-Bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3259924
1-[(2-Bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3605441
1-[(2-Bromophenyl)-(2-fluorophenyl)methyl]piperazine
CID 3911738
1-[(2-Bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 4005363

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide?
The IUPAC name of N-[(1R,2R)-2-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide (CID 159549773) is N-[(1R,2R)-2-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide.
What is the SMILES notation for N-[(1R,2R)-2-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide?
The canonical SMILES for N-[(1R,2R)-2-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide is Cc1cc(CC(=S)N[C@@H]2CCCC[C@H]2NCc2ccccc2Br)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R,2R)-2-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide?
The InChIKey is MFFYEJNSAXRHON-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H26BrF3N2S/c1-15-10-16(12-18(11-15)23(25,26)27)13-22(30)29-21-9-5-4-8-20(21)28-14-17-6-2-3-7-19(17)24/h2-3,6-7,10-12,20-21,28H,4-5,8-9,13-14H2,1H3,(H,29,30)/t20-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide?
N-[(1R,2R)-2-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide has a molecular weight of 499.44 g/mol, XLogP of 6.34, 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-[(2-bromophenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide is sourced from PubChem (CID 159549773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).