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

C8H13F3N4S — CID 114449486

IUPACN'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
SMILESCCN(CCCN)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H13F3N4S/c1-2-15(5-3-4-12)7-14-13-6(16-7)8(9,10)11/h2-5,12H2,1H3
InChIKeyOZBXYVFKICNZDO-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.73
Rot. Bonds5

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

N'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine (PubChem CID 114449486) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is N'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
PubChem CID114449486
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC NameN'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
SMILESCCN(CCCN)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H13F3N4S/c1-2-15(5-3-4-12)7-14-13-6(16-7)8(9,10)11/h2-5,12H2,1H3
InChIKeyOZBXYVFKICNZDO-UHFFFAOYSA-N
XLogP1.73
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The IUPAC name of N'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine (CID 114449486) is N'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine is CCN(CCCN)c1nnc(C(F)(F)F)s1.
What is the InChIKey of N'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The InChIKey is OZBXYVFKICNZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-2-15(5-3-4-12)7-14-13-6(16-7)8(9,10)11/h2-5,12H2,1H3.
What are the key properties of N'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
N'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine has a molecular weight of 254.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine is sourced from PubChem (CID 114449486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).