3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one

C20H17F3N4OS — CID 68643745

IUPAC3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
SMILESCC1SC(=O)N(C)N=C1c1ccc2c(c1)nc(-c1cccc(C(F)(F)F)c1)n2C
InChIInChI=1S/C20H17F3N4OS/c1-11-17(25-27(3)19(28)29-11)12-7-8-16-15(10-12)24-18(26(16)2)13-5-4-6-14(9-13)20(21,22)23/h4-11H,1-3H3
InChIKeyGQRHUOAESYSBGV-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.15
Rot. Bonds2

About 3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one

3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one (PubChem CID 68643745) has the molecular formula C20H17F3N4OS and a molecular weight of 418.44 g/mol. Its IUPAC name is 3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
PubChem CID68643745
Molecular FormulaC20H17F3N4OS
Molecular Weight418.44 g/mol
Exact Mass418.11
IUPAC Name3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
SMILESCC1SC(=O)N(C)N=C1c1ccc2c(c1)nc(-c1cccc(C(F)(F)F)c1)n2C
InChIInChI=1S/C20H17F3N4OS/c1-11-17(25-27(3)19(28)29-11)12-7-8-16-15(10-12)24-18(26(16)2)13-5-4-6-14(9-13)20(21,22)23/h4-11H,1-3H3
InChIKeyGQRHUOAESYSBGV-UHFFFAOYSA-N
XLogP5.15
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one (CID 68643745) is 3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one is CC1SC(=O)N(C)N=C1c1ccc2c(c1)nc(-c1cccc(C(F)(F)F)c1)n2C.
What is the InChIKey of 3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The InChIKey is GQRHUOAESYSBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4OS/c1-11-17(25-27(3)19(28)29-11)12-7-8-16-15(10-12)24-18(26(16)2)13-5-4-6-14(9-13)20(21,22)23/h4-11H,1-3H3.
What are the key properties of 3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one has a molecular weight of 418.44 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 68643745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).