2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one

C16H14N2OS2 — CID 4677904

IUPAC2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one
SMILESO=c1sn(Cc2ccccc2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C16H14N2OS2/c19-16-17(11-13-7-3-1-4-8-13)15(20)18(21-16)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyRUJZRLFQRAMGNM-UHFFFAOYSA-N
MW314.44 g/mol
LogP3.54
Rot. Bonds4

About 2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one

2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one (PubChem CID 4677904) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one.

Molecular Properties

Compound Name2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one
PubChem CID4677904
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one
SMILESO=c1sn(Cc2ccccc2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C16H14N2OS2/c19-16-17(11-13-7-3-1-4-8-13)15(20)18(21-16)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyRUJZRLFQRAMGNM-UHFFFAOYSA-N
XLogP3.54
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one?
The IUPAC name of 2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one (CID 4677904) is 2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one.
What is the SMILES notation for 2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one?
The canonical SMILES for 2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one is O=c1sn(Cc2ccccc2)c(=S)n1Cc1ccccc1.
What is the InChIKey of 2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one?
The InChIKey is RUJZRLFQRAMGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c19-16-17(11-13-7-3-1-4-8-13)15(20)18(21-16)12-14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one?
2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one has a molecular weight of 314.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one is sourced from PubChem (CID 4677904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).