3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide

C10H21N3O2S2 — CID 66382205

IUPAC3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide
SMILES[H]/N=C(\N)CC(CC)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C10H21N3O2S2/c1-3-8(6-9(11)12)13-4-5-16-7-10(13)17(2,14)15/h8,10H,3-7H2,1-2H3,(H3,11,12)
InChIKeyAXVRTIWWMJDRJT-UHFFFAOYSA-N
MW279.43 g/mol
LogP0.51
Rot. Bonds5

About 3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide

3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide (PubChem CID 66382205) has the molecular formula C10H21N3O2S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide.

Molecular Properties

Compound Name3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide
PubChem CID66382205
Molecular FormulaC10H21N3O2S2
Molecular Weight279.43 g/mol
Exact Mass279.11
IUPAC Name3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide
SMILES[H]/N=C(\N)CC(CC)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C10H21N3O2S2/c1-3-8(6-9(11)12)13-4-5-16-7-10(13)17(2,14)15/h8,10H,3-7H2,1-2H3,(H3,11,12)
InChIKeyAXVRTIWWMJDRJT-UHFFFAOYSA-N
XLogP0.51
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide?
The IUPAC name of 3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide (CID 66382205) is 3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide.
What is the SMILES notation for 3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide?
The canonical SMILES for 3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide is [H]/N=C(\N)CC(CC)N1CCSCC1S(C)(=O)=O.
What is the InChIKey of 3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide?
The InChIKey is AXVRTIWWMJDRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S2/c1-3-8(6-9(11)12)13-4-5-16-7-10(13)17(2,14)15/h8,10H,3-7H2,1-2H3,(H3,11,12).
What are the key properties of 3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide?
3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide has a molecular weight of 279.43 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylthiomorpholin-4-yl)pentanimidamide is sourced from PubChem (CID 66382205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).