N-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine

C10H16F3N3O2S2 — CID 52734181

IUPACN-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SCCCOCC(F)(F)F)s1
InChIInChI=1S/C10H16F3N3O2S2/c1-17-5-3-14-8-15-16-9(20-8)19-6-2-4-18-7-10(11,12)13/h2-7H2,1H3,(H,14,15)
InChIKeyGEVKQSJRHMNSHG-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.66
Rot. Bonds10

About N-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 52734181) has the molecular formula C10H16F3N3O2S2 and a molecular weight of 331.39 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID52734181
Molecular FormulaC10H16F3N3O2S2
Molecular Weight331.39 g/mol
Exact Mass331.06
IUPAC NameN-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SCCCOCC(F)(F)F)s1
InChIInChI=1S/C10H16F3N3O2S2/c1-17-5-3-14-8-15-16-9(20-8)19-6-2-4-18-7-10(11,12)13/h2-7H2,1H3,(H,14,15)
InChIKeyGEVKQSJRHMNSHG-UHFFFAOYSA-N
XLogP2.66
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 52734181) is N-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine is COCCNc1nnc(SCCCOCC(F)(F)F)s1.
What is the InChIKey of N-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is GEVKQSJRHMNSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O2S2/c1-17-5-3-14-8-15-16-9(20-8)19-6-2-4-18-7-10(11,12)13/h2-7H2,1H3,(H,14,15).
What are the key properties of N-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 331.39 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 52734181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).