[4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone

C20H19N3O2S3 — CID 112762924

IUPAC[4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1)N1CCOCC1
InChIInChI=1S/C20H19N3O2S3/c24-18(22-10-12-25-13-11-22)16-6-8-17(9-7-16)23-20(26)28-19(21-23)27-14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyJGWMYJZTRVWETH-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.43
Rot. Bonds5

About [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone

[4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone (PubChem CID 112762924) has the molecular formula C20H19N3O2S3 and a molecular weight of 429.59 g/mol. Its IUPAC name is [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone
PubChem CID112762924
Molecular FormulaC20H19N3O2S3
Molecular Weight429.59 g/mol
Exact Mass429.06
IUPAC Name[4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1)N1CCOCC1
InChIInChI=1S/C20H19N3O2S3/c24-18(22-10-12-25-13-11-22)16-6-8-17(9-7-16)23-20(26)28-19(21-23)27-14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyJGWMYJZTRVWETH-UHFFFAOYSA-N
XLogP4.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 112759873
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 55477572
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 26357884
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 55919529
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(4-nitrophenyl)benzamide
CID 43025505
5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 7994248
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 16564964
benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 84603930
N-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2448291
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 7994479
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2126315
3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 3479065

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone (CID 112762924) is [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1)N1CCOCC1.
What is the InChIKey of [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is JGWMYJZTRVWETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S3/c24-18(22-10-12-25-13-11-22)16-6-8-17(9-7-16)23-20(26)28-19(21-23)27-14-15-4-2-1-3-5-15/h1-9H,10-14H2.
What are the key properties of [4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone?
[4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 429.59 g/mol, XLogP of 4.43, 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 112762924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).