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

C11H8FN3S3 — CID 7536652

IUPAC3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
SMILESN#CCCSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C11H8FN3S3/c12-8-2-4-9(5-3-8)15-11(16)18-10(14-15)17-7-1-6-13/h2-5H,1,7H2
InChIKeyRMUAIMUTQMJOMI-UHFFFAOYSA-N
MW297.41 g/mol
LogP3.81
Rot. Bonds4

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

3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile (PubChem CID 7536652) has the molecular formula C11H8FN3S3 and a molecular weight of 297.41 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
PubChem CID7536652
Molecular FormulaC11H8FN3S3
Molecular Weight297.41 g/mol
Exact Mass296.99
IUPAC Name3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
SMILESN#CCCSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C11H8FN3S3/c12-8-2-4-9(5-3-8)15-11(16)18-10(14-15)17-7-1-6-13/h2-5H,1,7H2
InChIKeyRMUAIMUTQMJOMI-UHFFFAOYSA-N
XLogP3.81
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt
CID 2775614
2-[[4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
CID 2568375
Methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2539716
2-[[4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 16272658
2-cyanoethyl N-phenylcarbamodithioate
CID 102168178
2-{[4-(4-Fluorophenyl)-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl]sulfanyl}acetic acid
CID 3865181
3-(4-Fluorophenyl)-5-[3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 16275841
ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate
CID 19906340
5-[(2-Fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 2525772
4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazole-2-thiolate
CID 3589844
4-[[4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 3995815
2-[[4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4536382

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile (CID 7536652) is 3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile is N#CCCSc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The InChIKey is RMUAIMUTQMJOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3S3/c12-8-2-4-9(5-3-8)15-11(16)18-10(14-15)17-7-1-6-13/h2-5H,1,7H2.
What are the key properties of 3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile has a molecular weight of 297.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7536652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).