3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide

C9H14F3N5S — CID 107304625

IUPAC3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide
SMILES[H]/N=C(\N)CCN(c1nc(C(F)(F)F)ns1)C(C)C
InChIInChI=1S/C9H14F3N5S/c1-5(2)17(4-3-6(13)14)8-15-7(16-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H3,13,14)
InChIKeyIVQOXGMZQZIEPQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.10
Rot. Bonds5

About 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide

3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide (PubChem CID 107304625) has the molecular formula C9H14F3N5S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide.

Molecular Properties

Compound Name3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide
PubChem CID107304625
Molecular FormulaC9H14F3N5S
Molecular Weight281.31 g/mol
Exact Mass281.09
IUPAC Name3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide
SMILES[H]/N=C(\N)CCN(c1nc(C(F)(F)F)ns1)C(C)C
InChIInChI=1S/C9H14F3N5S/c1-5(2)17(4-3-6(13)14)8-15-7(16-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H3,13,14)
InChIKeyIVQOXGMZQZIEPQ-UHFFFAOYSA-N
XLogP2.10
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide?
The IUPAC name of 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide (CID 107304625) is 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide.
What is the SMILES notation for 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide?
The canonical SMILES for 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide is [H]/N=C(\N)CCN(c1nc(C(F)(F)F)ns1)C(C)C.
What is the InChIKey of 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide?
The InChIKey is IVQOXGMZQZIEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5S/c1-5(2)17(4-3-6(13)14)8-15-7(16-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H3,13,14).
What are the key properties of 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide?
3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide has a molecular weight of 281.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide is sourced from PubChem (CID 107304625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).