3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

C12H14FN3OS2 — CID 66066724

IUPAC3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(CSc2ccc(F)cc2)ns1
InChIInChI=1S/C12H14FN3OS2/c1-17-7-6-14-12-15-11(16-19-12)8-18-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,14,15,16)
InChIKeyCRNNMBBTQBHACI-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.03
Rot. Bonds7

About 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 66066724) has the molecular formula C12H14FN3OS2 and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
PubChem CID66066724
Molecular FormulaC12H14FN3OS2
Molecular Weight299.40 g/mol
Exact Mass299.06
IUPAC Name3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(CSc2ccc(F)cc2)ns1
InChIInChI=1S/C12H14FN3OS2/c1-17-7-6-14-12-15-11(16-19-12)8-18-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,14,15,16)
InChIKeyCRNNMBBTQBHACI-UHFFFAOYSA-N
XLogP3.03
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.03
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 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (CID 66066724) is 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is COCCNc1nc(CSc2ccc(F)cc2)ns1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is CRNNMBBTQBHACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS2/c1-17-7-6-14-12-15-11(16-19-12)8-18-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,14,15,16).
What are the key properties of 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 299.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 66066724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).