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

C6H9F3N4S — CID 107304577

IUPACN'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESNCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H9F3N4S/c7-6(8,9)4-12-5(14-13-4)11-3-1-2-10/h1-3,10H2,(H,11,12,13)
InChIKeyHOWVHSXFDLAJOO-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.32
Rot. Bonds4

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

N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (PubChem CID 107304577) has the molecular formula C6H9F3N4S and a molecular weight of 226.23 g/mol. Its IUPAC name is N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
PubChem CID107304577
Molecular FormulaC6H9F3N4S
Molecular Weight226.23 g/mol
Exact Mass226.05
IUPAC NameN'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESNCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H9F3N4S/c7-6(8,9)4-12-5(14-13-4)11-3-1-2-10/h1-3,10H2,(H,11,12,13)
InChIKeyHOWVHSXFDLAJOO-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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Related Compounds

N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304640
N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304649
3-methyl-N-propyl-1,2,4-thiadiazol-5-amine
CID 65269099
N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65267701
3-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65268223
3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268372
N-ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268635
N-propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268712
N-propyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65269158
N-cyclopropyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65269174
N-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65269257
3-tert-butyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271023

Frequently Asked Questions

What is the IUPAC name of N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The IUPAC name of N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (CID 107304577) is N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The canonical SMILES for N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is NCCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The InChIKey is HOWVHSXFDLAJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4S/c7-6(8,9)4-12-5(14-13-4)11-3-1-2-10/h1-3,10H2,(H,11,12,13).
What are the key properties of N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-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'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is sourced from PubChem (CID 107304577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).