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

C6H9F3N4S — CID 70458373

IUPACN'-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]ethane-1,2-diamine
SMILESNCCNCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H9F3N4S/c7-6(8,9)5-13-12-4(14-5)3-11-2-1-10/h11H,1-3,10H2
InChIKeyPYAPOUNCRIJPPW-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.61
Rot. Bonds4

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

N'-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]ethane-1,2-diamine (PubChem CID 70458373) 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]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]ethane-1,2-diamine
PubChem CID70458373
Molecular FormulaC6H9F3N4S
Molecular Weight226.23 g/mol
Exact Mass226.05
IUPAC NameN'-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]ethane-1,2-diamine
SMILESNCCNCc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H9F3N4S/c7-6(8,9)5-13-12-4(14-5)3-11-2-1-10/h11H,1-3,10H2
InChIKeyPYAPOUNCRIJPPW-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
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]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]ethane-1,2-diamine (CID 70458373) is N'-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]ethane-1,2-diamine is NCCNCc1nnc(C(F)(F)F)s1.
What is the InChIKey of N'-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]ethane-1,2-diamine?
The InChIKey is PYAPOUNCRIJPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4S/c7-6(8,9)5-13-12-4(14-5)3-11-2-1-10/h11H,1-3,10H2.
What are the key properties of N'-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]ethane-1,2-diamine?
N'-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]ethane-1,2-diamine has a molecular weight of 226.23 g/mol, XLogP of 0.61, 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]methyl]ethane-1,2-diamine is sourced from PubChem (CID 70458373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).