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

C6H9F3N4S — CID 20567422

IUPACN'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
SMILESNCCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H9F3N4S/c7-6(8,9)4-12-13-5(14-4)11-3-1-2-10/h1-3,10H2,(H,11,13)
InChIKeyBLBJUUCPTWIYNN-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.32
Rot. Bonds4

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

N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine (PubChem CID 20567422) has the molecular formula C6H9F3N4S and a molecular weight of 226.23 g/mol. Its IUPAC name is N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
PubChem CID20567422
Molecular FormulaC6H9F3N4S
Molecular Weight226.23 g/mol
Exact Mass226.05
IUPAC NameN'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
SMILESNCCCNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H9F3N4S/c7-6(8,9)4-12-13-5(14-4)11-3-1-2-10/h1-3,10H2,(H,11,13)
InChIKeyBLBJUUCPTWIYNN-UHFFFAOYSA-N
XLogP1.32
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
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'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine (CID 20567422) is N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine is NCCCNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The InChIKey is BLBJUUCPTWIYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4S/c7-6(8,9)4-12-13-5(14-4)11-3-1-2-10/h1-3,10H2,(H,11,13).
What are the key properties of N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine has a molecular weight of 226.23 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine is sourced from PubChem (CID 20567422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).