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

C10H17F3N4S — CID 107304680

IUPACN',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H17F3N4S/c1-3-17(4-2)7-5-6-14-9-15-8(16-18-9)10(11,12)13/h3-7H2,1-2H3,(H,14,15,16)
InChIKeyCEXBFQXNVRQAEX-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.70
Rot. Bonds7

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

N',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (PubChem CID 107304680) has the molecular formula C10H17F3N4S and a molecular weight of 282.33 g/mol. Its IUPAC name is N',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
PubChem CID107304680
Molecular FormulaC10H17F3N4S
Molecular Weight282.33 g/mol
Exact Mass282.11
IUPAC NameN',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H17F3N4S/c1-3-17(4-2)7-5-6-14-9-15-8(16-18-9)10(11,12)13/h3-7H2,1-2H3,(H,14,15,16)
InChIKeyCEXBFQXNVRQAEX-UHFFFAOYSA-N
XLogP2.70
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (CID 107304680) is N',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is CCN(CC)CCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The InChIKey is CEXBFQXNVRQAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4S/c1-3-17(4-2)7-5-6-14-9-15-8(16-18-9)10(11,12)13/h3-7H2,1-2H3,(H,14,15,16).
What are the key properties of N',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
N',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine has a molecular weight of 282.33 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is sourced from PubChem (CID 107304680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).