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

C10H18F3N3OS — CID 103370009

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNCC1CCCCS1)C(F)(F)F
InChIInChI=1S/C10H18F3N3OS/c11-10(12,13)8(9(14)16-17)6-15-5-7-3-1-2-4-18-7/h7-8,15,17H,1-6H2,(H2,14,16)
InChIKeyPLFTUKFRVXSNRT-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.79
Rot. Bonds5

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

3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide (PubChem CID 103370009) has the molecular formula C10H18F3N3OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide
PubChem CID103370009
Molecular FormulaC10H18F3N3OS
Molecular Weight285.33 g/mol
Exact Mass285.11
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNCC1CCCCS1)C(F)(F)F
InChIInChI=1S/C10H18F3N3OS/c11-10(12,13)8(9(14)16-17)6-15-5-7-3-1-2-4-18-7/h7-8,15,17H,1-6H2,(H2,14,16)
InChIKeyPLFTUKFRVXSNRT-UHFFFAOYSA-N
XLogP1.79
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide (CID 103370009) is 3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide is NC(=NO)C(CNCC1CCCCS1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide?
The InChIKey is PLFTUKFRVXSNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3OS/c11-10(12,13)8(9(14)16-17)6-15-5-7-3-1-2-4-18-7/h7-8,15,17H,1-6H2,(H2,14,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(thian-2-ylmethylamino)methyl]propanimidamide has a molecular weight of 285.33 g/mol, XLogP of 1.79, 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-[(thian-2-ylmethylamino)methyl]propanimidamide is sourced from PubChem (CID 103370009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).