(2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

C23H30F3N3OS — CID 2313312

IUPAC(2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESCc1ccc([C@@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)/C(=N/C3CCCCC3)S2)cc1
InChIInChI=1S/C23H30F3N3OS/c1-16-12-14-17(15-13-16)22(23(24,25)26)28-20(30)29(19-10-6-3-7-11-19)21(31-22)27-18-8-4-2-5-9-18/h12-15,18-19H,2-11H2,1H3,(H,28,30)/b27-21-/t22-/m1/s1
InChIKeyUOYKLIOXIYKNJD-BFDKZUKCSA-N
MW453.57 g/mol
LogP6.49
Rot. Bonds3

About (2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one

(2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (PubChem CID 2313312) has the molecular formula C23H30F3N3OS and a molecular weight of 453.57 g/mol. Its IUPAC name is (2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name(2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
PubChem CID2313312
Molecular FormulaC23H30F3N3OS
Molecular Weight453.57 g/mol
Exact Mass453.21
IUPAC Name(2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one
SMILESCc1ccc([C@@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)/C(=N/C3CCCCC3)S2)cc1
InChIInChI=1S/C23H30F3N3OS/c1-16-12-14-17(15-13-16)22(23(24,25)26)28-20(30)29(19-10-6-3-7-11-19)21(31-22)27-18-8-4-2-5-9-18/h12-15,18-19H,2-11H2,1H3,(H,28,30)/b27-21-/t22-/m1/s1
InChIKeyUOYKLIOXIYKNJD-BFDKZUKCSA-N
XLogP6.49
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2-(trifluoromethyl)-2,3,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4(6H)-one
CID 2999735
2-(4-methylphenyl)-2-(trifluoromethyl)-2,3,6,7-tetrahydro-4H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
CID 3243678
2-(4-Methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 2998050
(6R)-6-(p-tolyl)-6-(trifluoromethyl)-7-thia-1,3a,5-triaza-2,3,5,6-tetrahydro-4H-inden-4-one
CID 752145
ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate
CID 143508758
6-[4-Fluoro-4-(4-fluorophenyl)piperidin-1-yl]-3-[(4-methylphenyl)methyl]-1,4-dihydro-1,3,5-triazin-2-one
CID 145646295
6-Ethylsulfanyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
CID 176624894
(2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752139
(2S)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752140
(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752142
(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752144
(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
CID 752146

Frequently Asked Questions

What is the IUPAC name of (2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The IUPAC name of (2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one (CID 2313312) is (2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for (2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The canonical SMILES for (2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is Cc1ccc([C@@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)/C(=N/C3CCCCC3)S2)cc1.
What is the InChIKey of (2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
The InChIKey is UOYKLIOXIYKNJD-BFDKZUKCSA-N. The full InChI is InChI=1S/C23H30F3N3OS/c1-16-12-14-17(15-13-16)22(23(24,25)26)28-20(30)29(19-10-6-3-7-11-19)21(31-22)27-18-8-4-2-5-9-18/h12-15,18-19H,2-11H2,1H3,(H,28,30)/b27-21-/t22-/m1/s1.
What are the key properties of (2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one?
(2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one has a molecular weight of 453.57 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-cyclohexyl-6-cyclohexylimino-2-(4-methylphenyl)-2-(trifluoromethyl)-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 2313312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).