4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one

C17H17N3OS — CID 24745726

IUPAC4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one
SMILESCn1s/c(=N\Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C17H17N3OS/c1-19-17(21)20(13-15-10-6-3-7-11-15)16(22-19)18-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3/b18-16-
InChIKeyPZFNXYAXIBSSSL-VLGSPTGOSA-N
MW311.41 g/mol
LogP2.40
Rot. Bonds4

About 4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one

4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one (PubChem CID 24745726) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one.

Molecular Properties

Compound Name4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one
PubChem CID24745726
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one
SMILESCn1s/c(=N\Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C17H17N3OS/c1-19-17(21)20(13-15-10-6-3-7-11-15)16(22-19)18-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3/b18-16-
InChIKeyPZFNXYAXIBSSSL-VLGSPTGOSA-N
XLogP2.40
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one?
The IUPAC name of 4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one (CID 24745726) is 4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one.
What is the SMILES notation for 4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one?
The canonical SMILES for 4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one is Cn1s/c(=N\Cc2ccccc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one?
The InChIKey is PZFNXYAXIBSSSL-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-19-17(21)20(13-15-10-6-3-7-11-15)16(22-19)18-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3/b18-16-.
What are the key properties of 4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one?
4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one has a molecular weight of 311.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-benzylimino-2-methyl-1,2,4-thiadiazolidin-3-one is sourced from PubChem (CID 24745726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).