3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide

C10H20F3N3OS — CID 103370214

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide
SMILESCSCCC(C)N(C)CC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H20F3N3OS/c1-7(4-5-18-3)16(2)6-8(9(14)15-17)10(11,12)13/h7-8,17H,4-6H2,1-3H3,(H2,14,15)
InChIKeySMPVOZQPMQSNCR-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.98
Rot. Bonds7

About 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide (PubChem CID 103370214) has the molecular formula C10H20F3N3OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide
PubChem CID103370214
Molecular FormulaC10H20F3N3OS
Molecular Weight287.35 g/mol
Exact Mass287.13
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide
SMILESCSCCC(C)N(C)CC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H20F3N3OS/c1-7(4-5-18-3)16(2)6-8(9(14)15-17)10(11,12)13/h7-8,17H,4-6H2,1-3H3,(H2,14,15)
InChIKeySMPVOZQPMQSNCR-UHFFFAOYSA-N
XLogP1.98
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[[methyl(thiolan-3-yl)amino]methyl]propanimidamide
CID 103369255
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369274
3,3,3-trifluoro-N'-hydroxy-2-(1,4-thiazepan-4-ylmethyl)propanimidamide
CID 103369301
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylthiomorpholin-4-yl)methyl]propanimidamide
CID 103369445
2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369446
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylsulfanylethylamino)methyl]propanimidamide
CID 103369710
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylpropylamino)methyl]propanimidamide
CID 103369730
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-[(2-methylsulfanylpropylamino)methyl]propanimidamide
CID 103370168
3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfanylpropan-2-ylamino)methyl]propanimidamide
CID 103370173

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide (CID 103370214) is 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide is CSCCC(C)N(C)CC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide?
The InChIKey is SMPVOZQPMQSNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3OS/c1-7(4-5-18-3)16(2)6-8(9(14)15-17)10(11,12)13/h7-8,17H,4-6H2,1-3H3,(H2,14,15).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide has a molecular weight of 287.35 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]propanimidamide is sourced from PubChem (CID 103370214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).