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

C13H14FN3OS3 — CID 2550918

IUPAC2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C13H14FN3OS3/c1-2-7-15-11(18)8-20-12-16-17(13(19)21-12)10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H,15,18)
InChIKeyRDZXPNLBBNCPPK-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.42
Rot. Bonds6

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

2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 2550918) has the molecular formula C13H14FN3OS3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID2550918
Molecular FormulaC13H14FN3OS3
Molecular Weight343.47 g/mol
Exact Mass343.03
IUPAC Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C13H14FN3OS3/c1-2-7-15-11(18)8-20-12-16-17(13(19)21-12)10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H,15,18)
InChIKeyRDZXPNLBBNCPPK-UHFFFAOYSA-N
XLogP3.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 2550918) is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is RDZXPNLBBNCPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS3/c1-2-7-15-11(18)8-20-12-16-17(13(19)21-12)10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H,15,18).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 343.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 2550918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).