3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide

C9H13F3N4OS2 — CID 107304533

IUPAC3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
SMILESCOCCN(CCC(N)=S)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13F3N4OS2/c1-17-5-4-16(3-2-6(13)18)8-14-7(15-19-8)9(10,11)12/h2-5H2,1H3,(H2,13,18)
InChIKeyKQVNJRVVGMHDPR-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.69
Rot. Bonds7

About 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide

3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide (PubChem CID 107304533) has the molecular formula C9H13F3N4OS2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
PubChem CID107304533
Molecular FormulaC9H13F3N4OS2
Molecular Weight314.36 g/mol
Exact Mass314.05
IUPAC Name3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide
SMILESCOCCN(CCC(N)=S)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13F3N4OS2/c1-17-5-4-16(3-2-6(13)18)8-14-7(15-19-8)9(10,11)12/h2-5H2,1H3,(H2,13,18)
InChIKeyKQVNJRVVGMHDPR-UHFFFAOYSA-N
XLogP1.69
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304642
N-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268347
3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274037
3-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274038
3-(methoxymethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 75442119
N-(2-methoxyethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 79964782
N-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 103081617
N-propyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
CID 103476986
N-propyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
CID 103476987
N-[2-(2,2-difluoroethoxy)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 105912909
4-methoxy-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine
CID 106154512
4-methoxy-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine
CID 106244117

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
The IUPAC name of 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide (CID 107304533) is 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide.
What is the SMILES notation for 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
The canonical SMILES for 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide is COCCN(CCC(N)=S)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
The InChIKey is KQVNJRVVGMHDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4OS2/c1-17-5-4-16(3-2-6(13)18)8-14-7(15-19-8)9(10,11)12/h2-5H2,1H3,(H2,13,18).
What are the key properties of 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide?
3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide has a molecular weight of 314.36 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanethioamide is sourced from PubChem (CID 107304533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).