[4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone

C22H23N3O2S3 — CID 112759873

About [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone

[4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 112759873) has the molecular formula C22H23N3O2S3 and a molecular weight of 457.65 g/mol. Its IUPAC name is [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

• Compound Name: [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
• PubChem CID: 112759873
• Molecular Formula: C22H23N3O2S3
• Molecular Weight: 457.65 g/mol
• Exact Mass: 457.10
• IUPAC Name: [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
• SMILES: CC1CN(C(=O)c2ccc(-n3nc(SCc4ccccc4)sc3=S)cc2)CC(C)O1
• InChI: InChI=1S/C22H23N3O2S3/c1-15-12-24(13-16(2)27-15)20(26)18-8-10-19(11-9-18)25-22(28)30-21(23-25)29-14-17-6-4-3-5-7-17/h3-11,15-16H,12-14H2,1-2H3
• InChIKey: RWOHBCMIKQXBMI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 47.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?

The IUPAC name of [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone (CID 112759873) is [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone.

What is the SMILES notation for [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?

The canonical SMILES for [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)c2ccc(-n3nc(SCc4ccccc4)sc3=S)cc2)CC(C)O1.

What is the InChIKey of [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?

The InChIKey is RWOHBCMIKQXBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S3/c1-15-12-24(13-16(2)27-15)20(26)18-8-10-19(11-9-18)25-22(28)30-21(23-25)29-14-17-6-4-3-5-7-17/h3-11,15-16H,12-14H2,1-2H3.

What are the key properties of [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?

[4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 457.65 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 112759873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).