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

C14H18FN3OS2 — CID 42897359

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol
SMILESCCCCNc1nnc(SCC(O)c2ccc(F)cc2)s1
InChIInChI=1S/C14H18FN3OS2/c1-2-3-8-16-13-17-18-14(21-13)20-9-12(19)10-4-6-11(15)7-5-10/h4-7,12,19H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyXYYYWYQGYSVCIO-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.71
Rot. Bonds8

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

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol (PubChem CID 42897359) has the molecular formula C14H18FN3OS2 and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol
PubChem CID42897359
Molecular FormulaC14H18FN3OS2
Molecular Weight327.45 g/mol
Exact Mass327.09
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol
SMILESCCCCNc1nnc(SCC(O)c2ccc(F)cc2)s1
InChIInChI=1S/C14H18FN3OS2/c1-2-3-8-16-13-17-18-14(21-13)20-9-12(19)10-4-6-11(15)7-5-10/h4-7,12,19H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyXYYYWYQGYSVCIO-UHFFFAOYSA-N
XLogP3.71
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol (CID 42897359) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol is CCCCNc1nnc(SCC(O)c2ccc(F)cc2)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol?
The InChIKey is XYYYWYQGYSVCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS2/c1-2-3-8-16-13-17-18-14(21-13)20-9-12(19)10-4-6-11(15)7-5-10/h4-7,12,19H,2-3,8-9H2,1H3,(H,16,17).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol has a molecular weight of 327.45 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 42897359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).