3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one

C25H26F3N3OS — CID 139680252

IUPAC3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one
SMILESCc1ccc(N2CS/C(=N\CC(F)(F)F)N(Cc3ccc(C#CC(C)(C)C)cc3)C2=O)cc1
InChIInChI=1S/C25H26F3N3OS/c1-18-5-11-21(12-6-18)31-17-33-22(29-16-25(26,27)28)30(23(31)32)15-20-9-7-19(8-10-20)13-14-24(2,3)4/h5-12H,15-17H2,1-4H3/b29-22-
InChIKeyYSUGTQMMYHHJRP-IADYIPOJSA-N
MW473.56 g/mol
LogP6.44
Rot. Bonds4

About 3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one

3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one (PubChem CID 139680252) has the molecular formula C25H26F3N3OS and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one
PubChem CID139680252
Molecular FormulaC25H26F3N3OS
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one
SMILESCc1ccc(N2CS/C(=N\CC(F)(F)F)N(Cc3ccc(C#CC(C)(C)C)cc3)C2=O)cc1
InChIInChI=1S/C25H26F3N3OS/c1-18-5-11-21(12-6-18)31-17-33-22(29-16-25(26,27)28)30(23(31)32)15-20-9-7-19(8-10-20)13-14-24(2,3)4/h5-12H,15-17H2,1-4H3/b29-22-
InChIKeyYSUGTQMMYHHJRP-IADYIPOJSA-N
XLogP6.44
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one?
The IUPAC name of 3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one (CID 139680252) is 3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one is Cc1ccc(N2CS/C(=N\CC(F)(F)F)N(Cc3ccc(C#CC(C)(C)C)cc3)C2=O)cc1.
What is the InChIKey of 3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one?
The InChIKey is YSUGTQMMYHHJRP-IADYIPOJSA-N. The full InChI is InChI=1S/C25H26F3N3OS/c1-18-5-11-21(12-6-18)31-17-33-22(29-16-25(26,27)28)30(23(31)32)15-20-9-7-19(8-10-20)13-14-24(2,3)4/h5-12H,15-17H2,1-4H3/b29-22-.
What are the key properties of 3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one?
3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one has a molecular weight of 473.56 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,3-dimethylbut-1-ynyl)phenyl]methyl]-5-(4-methylphenyl)-2-(2,2,2-trifluoroethylimino)-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 139680252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).