1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C17H20FN3OS3 — CID 9075495

IUPAC1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)N1CCCCCCC1
InChIInChI=1S/C17H20FN3OS3/c18-13-6-8-14(9-7-13)21-17(23)25-16(19-21)24-12-15(22)20-10-4-2-1-3-5-11-20/h6-9H,1-5,10-12H2
InChIKeyYYBOPQAXJZPRAU-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.69
Rot. Bonds4

About 1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 9075495) has the molecular formula C17H20FN3OS3 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID9075495
Molecular FormulaC17H20FN3OS3
Molecular Weight397.57 g/mol
Exact Mass397.08
IUPAC Name1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)N1CCCCCCC1
InChIInChI=1S/C17H20FN3OS3/c18-13-6-8-14(9-7-13)21-17(23)25-16(19-21)24-12-15(22)20-10-4-2-1-3-5-11-20/h6-9H,1-5,10-12H2
InChIKeyYYBOPQAXJZPRAU-UHFFFAOYSA-N
XLogP4.69
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 9075477
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7528747
1-(2,5-dimethylthiophen-3-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7629801
N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7536635
[2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 5128191
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2126315
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2525842
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2525846
4-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7528623
1-(3-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 8676008
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1290939
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 8882622

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 9075495) is 1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nn(-c2ccc(F)cc2)c(=S)s1)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is YYBOPQAXJZPRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS3/c18-13-6-8-14(9-7-13)21-17(23)25-16(19-21)24-12-15(22)20-10-4-2-1-3-5-11-20/h6-9H,1-5,10-12H2.
What are the key properties of 1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 397.57 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 9075495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).