2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide

C8H16F3N3S — CID 116616117

IUPAC2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide
SMILES[H]/N=C(\N)C(C)CN(C)CCSC(F)(F)F
InChIInChI=1S/C8H16F3N3S/c1-6(7(12)13)5-14(2)3-4-15-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13)
InChIKeyYNAKFSZNFBCEKH-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.74
Rot. Bonds6

About 2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide

2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide (PubChem CID 116616117) has the molecular formula C8H16F3N3S and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide
PubChem CID116616117
Molecular FormulaC8H16F3N3S
Molecular Weight243.30 g/mol
Exact Mass243.10
IUPAC Name2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide
SMILES[H]/N=C(\N)C(C)CN(C)CCSC(F)(F)F
InChIInChI=1S/C8H16F3N3S/c1-6(7(12)13)5-14(2)3-4-15-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13)
InChIKeyYNAKFSZNFBCEKH-UHFFFAOYSA-N
XLogP1.74
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2,2-Difluoroethyl(ethyl)amino]-2-methylpropanimidamide
CID 61577218
3-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methylpropanimidamide
CID 61577345
2-Methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 61604560
3-[2,2-Difluoroethyl(2-methylpropyl)amino]propanimidamide
CID 61662511
3-[2-Methylpropyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 61662757
3-[Ethyl(3,3,3-trifluoropropyl)amino]-2-methylpropanimidamide
CID 64565886
2-Methyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanimidamide
CID 64566088
3-[2-Methylpropyl(3,3,3-trifluoropropyl)amino]propanimidamide
CID 64566091
3,3,3-trifluoro-N'-hydroxy-2-[[methyl(2-methylsulfanylethyl)amino]methyl]propanimidamide
CID 103370112
3,3,3-trifluoro-N'-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide
CID 103370113
3,3,3-trifluoro-N'-hydroxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]propanimidamide
CID 103370114
3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide
CID 103370214

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide?
The IUPAC name of 2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide (CID 116616117) is 2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide?
The canonical SMILES for 2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide is [H]/N=C(\N)C(C)CN(C)CCSC(F)(F)F.
What is the InChIKey of 2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide?
The InChIKey is YNAKFSZNFBCEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3S/c1-6(7(12)13)5-14(2)3-4-15-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13).
What are the key properties of 2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide?
2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide has a molecular weight of 243.30 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-(trifluoromethylsulfanyl)ethyl]amino]propanimidamide is sourced from PubChem (CID 116616117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).