2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C9H16F3N3OS2 — CID 103370192

IUPAC2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC1CSCCS1)C(F)(F)F
InChIInChI=1S/C9H16F3N3OS2/c10-9(11,12)7(8(13)15-16)4-14-3-6-5-17-1-2-18-6/h6-7,14,16H,1-5H2,(H2,13,15)
InChIKeyCYUIBWUQEFXPMX-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.35
Rot. Bonds5

About 2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103370192) has the molecular formula C9H16F3N3OS2 and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103370192
Molecular FormulaC9H16F3N3OS2
Molecular Weight303.38 g/mol
Exact Mass303.07
IUPAC Name2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC1CSCCS1)C(F)(F)F
InChIInChI=1S/C9H16F3N3OS2/c10-9(11,12)7(8(13)15-16)4-14-3-6-5-17-1-2-18-6/h6-7,14,16H,1-5H2,(H2,13,15)
InChIKeyCYUIBWUQEFXPMX-UHFFFAOYSA-N
XLogP1.35
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103370192) is 2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CNCC1CSCCS1)C(F)(F)F.
What is the InChIKey of 2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is CYUIBWUQEFXPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3OS2/c10-9(11,12)7(8(13)15-16)4-14-3-6-5-17-1-2-18-6/h6-7,14,16H,1-5H2,(H2,13,15).
What are the key properties of 2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 303.38 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dithian-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103370192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).