3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide

C8H12F3N5S — CID 107304631

IUPAC3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H12F3N5S/c1-4(3-5(12)13)16(2)7-14-6(15-17-7)8(9,10)11/h4H,3H2,1-2H3,(H3,12,13)
InChIKeyOEQLQGNCGDKDPK-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.71
Rot. Bonds4

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

3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide (PubChem CID 107304631) has the molecular formula C8H12F3N5S and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide.

Molecular Properties

Compound Name3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide
PubChem CID107304631
Molecular FormulaC8H12F3N5S
Molecular Weight267.28 g/mol
Exact Mass267.08
IUPAC Name3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H12F3N5S/c1-4(3-5(12)13)16(2)7-14-6(15-17-7)8(9,10)11/h4H,3H2,1-2H3,(H3,12,13)
InChIKeyOEQLQGNCGDKDPK-UHFFFAOYSA-N
XLogP1.71
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.71
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-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide?
The IUPAC name of 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide (CID 107304631) is 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide.
What is the SMILES notation for 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide?
The canonical SMILES for 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide is [H]/N=C(\N)CC(C)N(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide?
The InChIKey is OEQLQGNCGDKDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5S/c1-4(3-5(12)13)16(2)7-14-6(15-17-7)8(9,10)11/h4H,3H2,1-2H3,(H3,12,13).
What are the key properties of 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide?
3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide has a molecular weight of 267.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanimidamide is sourced from PubChem (CID 107304631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).