2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol

C12H14FN3OS2 — CID 42896840

IUPAC2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol
SMILESCCNc1nnc(SCC(O)c2ccc(F)cc2)s1
InChIInChI=1S/C12H14FN3OS2/c1-2-14-11-15-16-12(19-11)18-7-10(17)8-3-5-9(13)6-4-8/h3-6,10,17H,2,7H2,1H3,(H,14,15)
InChIKeyBLAFOWRQZSCNJZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.93
Rot. Bonds6

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

2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol (PubChem CID 42896840) has the molecular formula C12H14FN3OS2 and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol
PubChem CID42896840
Molecular FormulaC12H14FN3OS2
Molecular Weight299.40 g/mol
Exact Mass299.06
IUPAC Name2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol
SMILESCCNc1nnc(SCC(O)c2ccc(F)cc2)s1
InChIInChI=1S/C12H14FN3OS2/c1-2-14-11-15-16-12(19-11)18-7-10(17)8-3-5-9(13)6-4-8/h3-6,10,17H,2,7H2,1H3,(H,14,15)
InChIKeyBLAFOWRQZSCNJZ-UHFFFAOYSA-N
XLogP2.93
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol (CID 42896840) is 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol is CCNc1nnc(SCC(O)c2ccc(F)cc2)s1.
What is the InChIKey of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol?
The InChIKey is BLAFOWRQZSCNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS2/c1-2-14-11-15-16-12(19-11)18-7-10(17)8-3-5-9(13)6-4-8/h3-6,10,17H,2,7H2,1H3,(H,14,15).
What are the key properties of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol?
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol has a molecular weight of 299.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 42896840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).