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

C8H13F3N4S — CID 107304582

IUPACN,N'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESCNCCCN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4S/c1-12-4-3-5-15(2)7-13-6(14-16-7)8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyWBHQCEFVJBFGLV-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.60
Rot. Bonds5

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

N,N'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (PubChem CID 107304582) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
PubChem CID107304582
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC NameN,N'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESCNCCCN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4S/c1-12-4-3-5-15(2)7-13-6(14-16-7)8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyWBHQCEFVJBFGLV-UHFFFAOYSA-N
XLogP1.60
TPSA41.05 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 ≤ 51.60
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'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The IUPAC name of N,N'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (CID 107304582) is N,N'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is CNCCCN(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N,N'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The InChIKey is WBHQCEFVJBFGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-12-4-3-5-15(2)7-13-6(14-16-7)8(9,10)11/h12H,3-5H2,1-2H3.
What are the key properties of N,N'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
N,N'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine has a molecular weight of 254.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is sourced from PubChem (CID 107304582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).