5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine

C8H15N3OS — CID 80607764

IUPAC5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CCOCc1nnc(N)s1
InChIInChI=1S/C8H15N3OS/c1-6(2)3-4-12-5-7-10-11-8(9)13-7/h6H,3-5H2,1-2H3,(H2,9,11)
InChIKeyJHEFSUUNTRQWOK-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.68
Rot. Bonds5

About 5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine

5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 80607764) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine
PubChem CID80607764
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CCOCc1nnc(N)s1
InChIInChI=1S/C8H15N3OS/c1-6(2)3-4-12-5-7-10-11-8(9)13-7/h6H,3-5H2,1-2H3,(H2,9,11)
InChIKeyJHEFSUUNTRQWOK-UHFFFAOYSA-N
XLogP1.68
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.68
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 5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine (CID 80607764) is 5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine is CC(C)CCOCc1nnc(N)s1.
What is the InChIKey of 5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is JHEFSUUNTRQWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-6(2)3-4-12-5-7-10-11-8(9)13-7/h6H,3-5H2,1-2H3,(H2,9,11).
What are the key properties of 5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine?
5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 201.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutoxymethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80607764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).