3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

C12H19N3OS — CID 113383643

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(C2CC3CCC2C3)ns1
InChIInChI=1S/C12H19N3OS/c1-16-5-4-13-12-14-11(15-17-12)10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3,(H,13,14,15)
InChIKeyALDWJPAAKJXBOM-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.50
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 113383643) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
PubChem CID113383643
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCNc1nc(C2CC3CCC2C3)ns1
InChIInChI=1S/C12H19N3OS/c1-16-5-4-13-12-14-11(15-17-12)10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3,(H,13,14,15)
InChIKeyALDWJPAAKJXBOM-UHFFFAOYSA-N
XLogP2.50
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (CID 113383643) is 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is COCCNc1nc(C2CC3CCC2C3)ns1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is ALDWJPAAKJXBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-16-5-4-13-12-14-11(15-17-12)10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 253.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 113383643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).