N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C9H15F3N4OS — CID 114127874

IUPACN-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCN(C)CCOCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H15F3N4OS/c1-16(2)4-6-17-5-3-13-8-14-7(15-18-8)9(10,11)12/h3-6H2,1-2H3,(H,13,14,15)
InChIKeyKBJMHSNKAFSZPO-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.55
Rot. Bonds7

About N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 114127874) has the molecular formula C9H15F3N4OS and a molecular weight of 284.31 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID114127874
Molecular FormulaC9H15F3N4OS
Molecular Weight284.31 g/mol
Exact Mass284.09
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCN(C)CCOCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H15F3N4OS/c1-16(2)4-6-17-5-3-13-8-14-7(15-18-8)9(10,11)12/h3-6H2,1-2H3,(H,13,14,15)
InChIKeyKBJMHSNKAFSZPO-UHFFFAOYSA-N
XLogP1.55
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.55
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-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 114127874) is N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CN(C)CCOCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is KBJMHSNKAFSZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4OS/c1-16(2)4-6-17-5-3-13-8-14-7(15-18-8)9(10,11)12/h3-6H2,1-2H3,(H,13,14,15).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 284.31 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 114127874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).