3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine

C8H13F3N4OS — CID 114450387

IUPAC3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESCOCC(N)CN(C)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H13F3N4OS/c1-15(3-5(12)4-16-2)7-14-13-6(17-7)8(9,10)11/h5H,3-4,12H2,1-2H3
InChIKeyXNUWJBDFKYSQPA-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.97
Rot. Bonds5

About 3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine

3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (PubChem CID 114450387) has the molecular formula C8H13F3N4OS and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
PubChem CID114450387
Molecular FormulaC8H13F3N4OS
Molecular Weight270.28 g/mol
Exact Mass270.08
IUPAC Name3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESCOCC(N)CN(C)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H13F3N4OS/c1-15(3-5(12)4-16-2)7-14-13-6(17-7)8(9,10)11/h5H,3-4,12H2,1-2H3
InChIKeyXNUWJBDFKYSQPA-UHFFFAOYSA-N
XLogP0.97
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The IUPAC name of 3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (CID 114450387) is 3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for 3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for 3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is COCC(N)CN(C)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The InChIKey is XNUWJBDFKYSQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4OS/c1-15(3-5(12)4-16-2)7-14-13-6(17-7)8(9,10)11/h5H,3-4,12H2,1-2H3.
What are the key properties of 3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine has a molecular weight of 270.28 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-N-methyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 114450387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).