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

C9H13F3N4OS2 — CID 114449547

IUPAC3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
SMILESCOCCN(CCC(N)=S)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N4OS2/c1-17-5-4-16(3-2-6(13)18)8-15-14-7(19-8)9(10,11)12/h2-5H2,1H3,(H2,13,18)
InChIKeyDVJFOQJNNBBLIH-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.69
Rot. Bonds7

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

3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide (PubChem CID 114449547) has the molecular formula C9H13F3N4OS2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
PubChem CID114449547
Molecular FormulaC9H13F3N4OS2
Molecular Weight314.36 g/mol
Exact Mass314.05
IUPAC Name3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide
SMILESCOCCN(CCC(N)=S)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N4OS2/c1-17-5-4-16(3-2-6(13)18)8-15-14-7(19-8)9(10,11)12/h2-5H2,1H3,(H2,13,18)
InChIKeyDVJFOQJNNBBLIH-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'}

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Related Compounds

2-[2-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethoxy]ethanol
CID 114263321
N'-propyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
CID 114449487
N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide
CID 104928290
3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 114450387
3-[(5-bromo-6-methyl-2-pyridinyl)-(2-methoxyethyl)amino]propanethioamide
CID 114047228
N,N,N'-trimethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
CID 133492289
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide
CID 65169157
3-[2-methoxyethyl-(4-methyl-3-oxopyrazin-2-yl)amino]propanethioamide
CID 55172286
3-[2-methoxyethyl-(3-methylquinolin-2-yl)amino]propanethioamide
CID 63285205
3-(N-(5-methyl-1,3,4-thiadiazol-2-yl)anilino)propanethioamide
CID 65208977
3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide
CID 63285373
3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide
CID 63290273

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
The IUPAC name of 3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide (CID 114449547) is 3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide.
What is the SMILES notation for 3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
The canonical SMILES for 3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide is COCCN(CCC(N)=S)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
The InChIKey is DVJFOQJNNBBLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4OS2/c1-17-5-4-16(3-2-6(13)18)8-15-14-7(19-8)9(10,11)12/h2-5H2,1H3,(H2,13,18).
What are the key properties of 3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide?
3-[2-methoxyethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-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-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanethioamide is sourced from PubChem (CID 114449547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).