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

C9H13F3N4S — CID 107305293

IUPACN-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESFC(F)(F)c1nsc(NCCCNC2CC2)n1
InChIInChI=1S/C9H13F3N4S/c10-9(11,12)7-15-8(17-16-7)14-5-1-4-13-6-2-3-6/h6,13H,1-5H2,(H,14,15,16)
InChIKeyQNQDJUQXWDCKBR-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.11
Rot. Bonds6

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

N-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (PubChem CID 107305293) has the molecular formula C9H13F3N4S and a molecular weight of 266.29 g/mol. Its IUPAC name is N-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
PubChem CID107305293
Molecular FormulaC9H13F3N4S
Molecular Weight266.29 g/mol
Exact Mass266.08
IUPAC NameN-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
SMILESFC(F)(F)c1nsc(NCCCNC2CC2)n1
InChIInChI=1S/C9H13F3N4S/c10-9(11,12)7-15-8(17-16-7)14-5-1-4-13-6-2-3-6/h6,13H,1-5H2,(H,14,15,16)
InChIKeyQNQDJUQXWDCKBR-UHFFFAOYSA-N
XLogP2.11
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.11
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-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305075
N-(2-cyclohexylethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304747
N',N'-dimethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304685
2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107304692
N-[3-(2-aminoethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106308254
N-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106124620
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305198
N-[2-(oxolan-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 114131218
N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304642
N-(oxan-4-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304954
N-(2-ethoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304729
N-(2-methylsulfonylethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304751

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The IUPAC name of N-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine (CID 107305293) is N-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine.
What is the SMILES notation for N-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The canonical SMILES for N-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is FC(F)(F)c1nsc(NCCCNC2CC2)n1.
What is the InChIKey of N-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
The InChIKey is QNQDJUQXWDCKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4S/c10-9(11,12)7-15-8(17-16-7)14-5-1-4-13-6-2-3-6/h6,13H,1-5H2,(H,14,15,16).
What are the key properties of N-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine?
N-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine has a molecular weight of 266.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine is sourced from PubChem (CID 107305293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).