3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide

C9H16F3N3OS — CID 103370008

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNCC1CCCS1)C(F)(F)F
InChIInChI=1S/C9H16F3N3OS/c10-9(11,12)7(8(13)15-16)5-14-4-6-2-1-3-17-6/h6-7,14,16H,1-5H2,(H2,13,15)
InChIKeyXCKRPEULNARNCE-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.40
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide (PubChem CID 103370008) has the molecular formula C9H16F3N3OS and a molecular weight of 271.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide
PubChem CID103370008
Molecular FormulaC9H16F3N3OS
Molecular Weight271.31 g/mol
Exact Mass271.10
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNCC1CCCS1)C(F)(F)F
InChIInChI=1S/C9H16F3N3OS/c10-9(11,12)7(8(13)15-16)5-14-4-6-2-1-3-17-6/h6-7,14,16H,1-5H2,(H2,13,15)
InChIKeyXCKRPEULNARNCE-UHFFFAOYSA-N
XLogP1.40
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.40
H-Bond Donors ≤ 53
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
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylpropylamino)methyl]propanimidamide
CID 103369730
2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369755
3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide
CID 103370009
2-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370014
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
3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfanylbutan-2-ylamino)methyl]propanimidamide
CID 103370177
3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfanylbutylamino)methyl]propanimidamide
CID 103370190
2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370192
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylsulfanylbutylamino)methyl]propanimidamide
CID 103370196
3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanimidamide
CID 103370197

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide (CID 103370008) is 3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide is NC(=NO)C(CNCC1CCCS1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide?
The InChIKey is XCKRPEULNARNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3OS/c10-9(11,12)7(8(13)15-16)5-14-4-6-2-1-3-17-6/h6-7,14,16H,1-5H2,(H2,13,15).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide has a molecular weight of 271.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(thiolan-2-ylmethylamino)methyl]propanimidamide is sourced from PubChem (CID 103370008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).