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

C8H11F3N4OS — CID 114142994

IUPAC3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide
SMILESCC(C)(CC(N)=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11F3N4OS/c1-7(2,3-4(12)16)13-6-15-14-5(17-6)8(9,10)11/h3H2,1-2H3,(H2,12,16)(H,13,15)
InChIKeyXCRMPONNDOHPLF-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.62
Rot. Bonds4

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

3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide (PubChem CID 114142994) has the molecular formula C8H11F3N4OS and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide.

Molecular Properties

Compound Name3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide
PubChem CID114142994
Molecular FormulaC8H11F3N4OS
Molecular Weight268.26 g/mol
Exact Mass268.06
IUPAC Name3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide
SMILESCC(C)(CC(N)=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11F3N4OS/c1-7(2,3-4(12)16)13-6-15-14-5(17-6)8(9,10)11/h3H2,1-2H3,(H2,12,16)(H,13,15)
InChIKeyXCRMPONNDOHPLF-UHFFFAOYSA-N
XLogP1.62
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide?
The IUPAC name of 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide (CID 114142994) is 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide.
What is the SMILES notation for 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide?
The canonical SMILES for 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide is CC(C)(CC(N)=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide?
The InChIKey is XCRMPONNDOHPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4OS/c1-7(2,3-4(12)16)13-6-15-14-5(17-6)8(9,10)11/h3H2,1-2H3,(H2,12,16)(H,13,15).
What are the key properties of 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide?
3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide has a molecular weight of 268.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanamide is sourced from PubChem (CID 114142994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).