5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine

C13H15F2N3OS2 — CID 60514341

IUPAC5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SC(C)c2c(F)cccc2F)s1
InChIInChI=1S/C13H15F2N3OS2/c1-8(11-9(14)4-3-5-10(11)15)20-13-18-17-12(21-13)16-6-7-19-2/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyHNQOAGMBXVBZAE-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.73
Rot. Bonds7

About 5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine

5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 60514341) has the molecular formula C13H15F2N3OS2 and a molecular weight of 331.41 g/mol. Its IUPAC name is 5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
PubChem CID60514341
Molecular FormulaC13H15F2N3OS2
Molecular Weight331.41 g/mol
Exact Mass331.06
IUPAC Name5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SC(C)c2c(F)cccc2F)s1
InChIInChI=1S/C13H15F2N3OS2/c1-8(11-9(14)4-3-5-10(11)15)20-13-18-17-12(21-13)16-6-7-19-2/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyHNQOAGMBXVBZAE-UHFFFAOYSA-N
XLogP3.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
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 5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine (CID 60514341) is 5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine is COCCNc1nnc(SC(C)c2c(F)cccc2F)s1.
What is the InChIKey of 5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is HNQOAGMBXVBZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS2/c1-8(11-9(14)4-3-5-10(11)15)20-13-18-17-12(21-13)16-6-7-19-2/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 331.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 60514341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).