N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine

C13H25N3OS — CID 80608322

IUPACN-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCCCCCOCc1nnc(NCC)s1
InChIInChI=1S/C13H25N3OS/c1-3-5-6-7-8-9-10-17-11-12-15-16-13(18-12)14-4-2/h3-11H2,1-2H3,(H,14,16)
InChIKeyPFZNOULEOHTQGW-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.85
Rot. Bonds11

About N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine

N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 80608322) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine
PubChem CID80608322
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC NameN-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCCCCCOCc1nnc(NCC)s1
InChIInChI=1S/C13H25N3OS/c1-3-5-6-7-8-9-10-17-11-12-15-16-13(18-12)14-4-2/h3-11H2,1-2H3,(H,14,16)
InChIKeyPFZNOULEOHTQGW-UHFFFAOYSA-N
XLogP3.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.85
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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Related Compounds

5-(heptoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80609028
5-(hexoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80608321
N-ethyl-5-(pentan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine
CID 102985140
5-(octan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80608767
N-(2-butoxyethyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80617528
N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine
CID 13272890
5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614443
2-methyl-N-[[4-(pentoxymethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62449895
CID 159860963
CID 159860963
5-(propan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607854
N,N,N'-triethyl-N'-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]propane-1,3-diamine
CID 102996900
5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80608490

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine (CID 80608322) is N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine is CCCCCCCCOCc1nnc(NCC)s1.
What is the InChIKey of N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PFZNOULEOHTQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-3-5-6-7-8-9-10-17-11-12-15-16-13(18-12)14-4-2/h3-11H2,1-2H3,(H,14,16).
What are the key properties of N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine?
N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 271.43 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80608322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).