N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C9H11F3N4S — CID 114694603

IUPACN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2=CCNCC2)s1
InChIInChI=1S/C9H11F3N4S/c10-9(11,12)7-15-16-8(17-7)14-5-6-1-3-13-4-2-6/h1,13H,2-5H2,(H,14,16)
InChIKeyANQOBUWKNBWNLA-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.89
Rot. Bonds3

About N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114694603) has the molecular formula C9H11F3N4S and a molecular weight of 264.28 g/mol. Its IUPAC name is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114694603
Molecular FormulaC9H11F3N4S
Molecular Weight264.28 g/mol
Exact Mass264.07
IUPAC NameN-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2=CCNCC2)s1
InChIInChI=1S/C9H11F3N4S/c10-9(11,12)7-15-16-8(17-7)14-5-6-1-3-13-4-2-6/h1,13H,2-5H2,(H,14,16)
InChIKeyANQOBUWKNBWNLA-UHFFFAOYSA-N
XLogP1.89
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114694603) is N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCC2=CCNCC2)s1.
What is the InChIKey of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ANQOBUWKNBWNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4S/c10-9(11,12)7-15-16-8(17-7)14-5-6-1-3-13-4-2-6/h1,13H,2-5H2,(H,14,16).
What are the key properties of N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 264.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114694603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).