2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one

C13H12F3N3OS — CID 3243678

IUPAC2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
SMILESCc1ccc(C2(C(F)(F)F)NC(=O)N3CCN=C3S2)cc1
InChIInChI=1S/C13H12F3N3OS/c1-8-2-4-9(5-3-8)12(13(14,15)16)18-10(20)19-7-6-17-11(19)21-12/h2-5H,6-7H2,1H3,(H,18,20)
InChIKeyHWFTUIRIFYUDPU-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.84
Rot. Bonds1

About 2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one

2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one (PubChem CID 3243678) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
PubChem CID3243678
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
SMILESCc1ccc(C2(C(F)(F)F)NC(=O)N3CCN=C3S2)cc1
InChIInChI=1S/C13H12F3N3OS/c1-8-2-4-9(5-3-8)12(13(14,15)16)18-10(20)19-7-6-17-11(19)21-12/h2-5H,6-7H2,1H3,(H,18,20)
InChIKeyHWFTUIRIFYUDPU-UHFFFAOYSA-N
XLogP2.84
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)-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
(2R)-2-phenyl-2-(trifluoromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-4-one
CID 841773
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
(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
CID 833027
(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
CID 833028

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one?
The IUPAC name of 2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one (CID 3243678) is 2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one?
The canonical SMILES for 2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one is Cc1ccc(C2(C(F)(F)F)NC(=O)N3CCN=C3S2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one?
The InChIKey is HWFTUIRIFYUDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-8-2-4-9(5-3-8)12(13(14,15)16)18-10(20)19-7-6-17-11(19)21-12/h2-5H,6-7H2,1H3,(H,18,20).
What are the key properties of 2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one?
2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one has a molecular weight of 315.32 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one is sourced from PubChem (CID 3243678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).