3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one

C17H17N3OS — CID 21314718

IUPAC3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one
SMILESCc1ccccc1/N=C1\SCN(c2ccccc2)C(=O)N1C
InChIInChI=1S/C17H17N3OS/c1-13-8-6-7-11-15(13)18-16-19(2)17(21)20(12-22-16)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3/b18-16-
InChIKeyNMHIFHXVTMCNJZ-VLGSPTGOSA-N
MW311.41 g/mol
LogP4.25
Rot. Bonds2

About 3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one

3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one (PubChem CID 21314718) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one
PubChem CID21314718
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one
SMILESCc1ccccc1/N=C1\SCN(c2ccccc2)C(=O)N1C
InChIInChI=1S/C17H17N3OS/c1-13-8-6-7-11-15(13)18-16-19(2)17(21)20(12-22-16)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3/b18-16-
InChIKeyNMHIFHXVTMCNJZ-VLGSPTGOSA-N
XLogP4.25
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one?
The IUPAC name of 3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one (CID 21314718) is 3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one is Cc1ccccc1/N=C1\SCN(c2ccccc2)C(=O)N1C.
What is the InChIKey of 3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one?
The InChIKey is NMHIFHXVTMCNJZ-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-13-8-6-7-11-15(13)18-16-19(2)17(21)20(12-22-16)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3/b18-16-.
What are the key properties of 3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one?
3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one has a molecular weight of 311.41 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylphenyl)imino-5-phenyl-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 21314718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).