4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine

C11H21N3OS — CID 62194969

IUPAC4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine
SMILESCCCNc1snnc1COCCC(C)C
InChIInChI=1S/C11H21N3OS/c1-4-6-12-11-10(13-14-16-11)8-15-7-5-9(2)3/h9,12H,4-8H2,1-3H3
InChIKeyQNXHPWICZZMESR-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.92
Rot. Bonds8

About 4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine

4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine (PubChem CID 62194969) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine.

Molecular Properties

Compound Name4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine
PubChem CID62194969
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine
SMILESCCCNc1snnc1COCCC(C)C
InChIInChI=1S/C11H21N3OS/c1-4-6-12-11-10(13-14-16-11)8-15-7-5-9(2)3/h9,12H,4-8H2,1-3H3
InChIKeyQNXHPWICZZMESR-UHFFFAOYSA-N
XLogP2.92
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.92
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)-N-propylthiadiazol-5-amine?
The IUPAC name of 4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine (CID 62194969) is 4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine.
What is the SMILES notation for 4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine?
The canonical SMILES for 4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine is CCCNc1snnc1COCCC(C)C.
What is the InChIKey of 4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine?
The InChIKey is QNXHPWICZZMESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-4-6-12-11-10(13-14-16-11)8-15-7-5-9(2)3/h9,12H,4-8H2,1-3H3.
What are the key properties of 4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine?
4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine has a molecular weight of 243.38 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxymethyl)-N-propylthiadiazol-5-amine is sourced from PubChem (CID 62194969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).