3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine

C11H21N3S — CID 65268324

IUPAC3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCCCCCCC(C)Nc1nc(C)ns1
InChIInChI=1S/C11H21N3S/c1-4-5-6-7-8-9(2)12-11-13-10(3)14-15-11/h9H,4-8H2,1-3H3,(H,12,13,14)
InChIKeyLPNRLBUWBJRJTF-UHFFFAOYSA-N
MW227.38 g/mol
LogP3.62
Rot. Bonds7

About 3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine

3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 65268324) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID65268324
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCCCCCCC(C)Nc1nc(C)ns1
InChIInChI=1S/C11H21N3S/c1-4-5-6-7-8-9(2)12-11-13-10(3)14-15-11/h9H,4-8H2,1-3H3,(H,12,13,14)
InChIKeyLPNRLBUWBJRJTF-UHFFFAOYSA-N
XLogP3.62
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine (CID 65268324) is 3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine is CCCCCCC(C)Nc1nc(C)ns1.
What is the InChIKey of 3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is LPNRLBUWBJRJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-4-5-6-7-8-9(2)12-11-13-10(3)14-15-11/h9H,4-8H2,1-3H3,(H,12,13,14).
What are the key properties of 3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine?
3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 227.38 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-octan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).