N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C9H17N3O2S — CID 80624548

IUPACN-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OCCCOC)s1
InChIInChI=1S/C9H17N3O2S/c1-3-10-7-8-11-12-9(15-8)14-6-4-5-13-2/h10H,3-7H2,1-2H3
InChIKeyDTJBREGLBTVBMZ-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.06
Rot. Bonds8

About N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80624548) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80624548
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC NameN-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OCCCOC)s1
InChIInChI=1S/C9H17N3O2S/c1-3-10-7-8-11-12-9(15-8)14-6-4-5-13-2/h10H,3-7H2,1-2H3
InChIKeyDTJBREGLBTVBMZ-UHFFFAOYSA-N
XLogP1.06
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80624548) is N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(OCCCOC)s1.
What is the InChIKey of N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is DTJBREGLBTVBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-3-10-7-8-11-12-9(15-8)14-6-4-5-13-2/h10H,3-7H2,1-2H3.
What are the key properties of N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 231.32 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxypropoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80624548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).