4-(3-methylbutoxymethyl)thiadiazol-5-amine

C8H15N3OS — CID 62194079

IUPAC4-(3-methylbutoxymethyl)thiadiazol-5-amine
SMILESCC(C)CCOCc1nnsc1N
InChIInChI=1S/C8H15N3OS/c1-6(2)3-4-12-5-7-8(9)13-11-10-7/h6H,3-5,9H2,1-2H3
InChIKeyKLAFIGXRUNSFCL-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.68
Rot. Bonds5

About 4-(3-methylbutoxymethyl)thiadiazol-5-amine

4-(3-methylbutoxymethyl)thiadiazol-5-amine (PubChem CID 62194079) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 4-(3-methylbutoxymethyl)thiadiazol-5-amine.

Molecular Properties

Compound Name4-(3-methylbutoxymethyl)thiadiazol-5-amine
PubChem CID62194079
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name4-(3-methylbutoxymethyl)thiadiazol-5-amine
SMILESCC(C)CCOCc1nnsc1N
InChIInChI=1S/C8H15N3OS/c1-6(2)3-4-12-5-7-8(9)13-11-10-7/h6H,3-5,9H2,1-2H3
InChIKeyKLAFIGXRUNSFCL-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 4-(3-methylbutoxymethyl)thiadiazol-5-amine?
The IUPAC name of 4-(3-methylbutoxymethyl)thiadiazol-5-amine (CID 62194079) is 4-(3-methylbutoxymethyl)thiadiazol-5-amine.
What is the SMILES notation for 4-(3-methylbutoxymethyl)thiadiazol-5-amine?
The canonical SMILES for 4-(3-methylbutoxymethyl)thiadiazol-5-amine is CC(C)CCOCc1nnsc1N.
What is the InChIKey of 4-(3-methylbutoxymethyl)thiadiazol-5-amine?
The InChIKey is KLAFIGXRUNSFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-6(2)3-4-12-5-7-8(9)13-11-10-7/h6H,3-5,9H2,1-2H3.
What are the key properties of 4-(3-methylbutoxymethyl)thiadiazol-5-amine?
4-(3-methylbutoxymethyl)thiadiazol-5-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 4-(3-methylbutoxymethyl)thiadiazol-5-amine is sourced from PubChem (CID 62194079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).