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

C9H15F3N4S — CID 106155171

IUPAC2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine
SMILESCC(CN)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H15F3N4S/c1-6(5-13)3-2-4-14-8-15-7(16-17-8)9(10,11)12/h6H,2-5,13H2,1H3,(H,14,15,16)
InChIKeyVDXPIYWAGKUBCC-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.34
Rot. Bonds6

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

2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine (PubChem CID 106155171) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine.

Molecular Properties

Compound Name2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine
PubChem CID106155171
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine
SMILESCC(CN)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H15F3N4S/c1-6(5-13)3-2-4-14-8-15-7(16-17-8)9(10,11)12/h6H,2-5,13H2,1H3,(H,14,15,16)
InChIKeyVDXPIYWAGKUBCC-UHFFFAOYSA-N
XLogP2.34
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine?
The IUPAC name of 2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine (CID 106155171) is 2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine.
What is the SMILES notation for 2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine?
The canonical SMILES for 2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine is CC(CN)CCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine?
The InChIKey is VDXPIYWAGKUBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-6(5-13)3-2-4-14-8-15-7(16-17-8)9(10,11)12/h6H,2-5,13H2,1H3,(H,14,15,16).
What are the key properties of 2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine?
2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine has a molecular weight of 268.31 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,5-diamine is sourced from PubChem (CID 106155171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).