(3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide

C13H25N3O2S — CID 99853971

IUPAC(3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESC[C@H]1CCCN(/C(N)=N/C[C@H]2CCCCS2(=O)=O)C1
InChIInChI=1S/C13H25N3O2S/c1-11-5-4-7-16(10-11)13(14)15-9-12-6-2-3-8-19(12,17)18/h11-12H,2-10H2,1H3,(H2,14,15)/t11-,12+/m0/s1
InChIKeyJRMZZWOQJWYQFJ-NWDGAFQWSA-N
MW287.43 g/mol
LogP1.00
Rot. Bonds2

About (3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide

(3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 99853971) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is (3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide
PubChem CID99853971
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name(3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESC[C@H]1CCCN(/C(N)=N/C[C@H]2CCCCS2(=O)=O)C1
InChIInChI=1S/C13H25N3O2S/c1-11-5-4-7-16(10-11)13(14)15-9-12-6-2-3-8-19(12,17)18/h11-12H,2-10H2,1H3,(H2,14,15)/t11-,12+/m0/s1
InChIKeyJRMZZWOQJWYQFJ-NWDGAFQWSA-N
XLogP1.00
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]piperidine-1-carboximidamide
CID 111076809
N'-[(1-cyclopropylpiperidin-4-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 120581654
N'-[[(1R,2S)-2-cyclobutylcyclopropyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 122125675
3-methyl-N'-[(4-methylmorpholin-2-yl)methyl]piperidine-1-carboximidamide
CID 111091304
(3R)-N'-[[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 97101612
(3R)-3-methyl-N'-(2-methylsulfanylethyl)piperidine-1-carboximidamide
CID 100673266
N'-[(1-hydroxycyclopentyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111088654
3-methyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperidine-1-carboximidamide
CID 111032592
N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816125
(3R)-N'-hydroxy-3-methylpiperidine-1-carboximidamide
CID 166099569
N'-(3-hydroxy-2-methylpropyl)-3-methylpiperidine-1-carboximidamide
CID 111076526
4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111030232

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of (3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide (CID 99853971) is (3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for (3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for (3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide is C[C@H]1CCCN(/C(N)=N/C[C@H]2CCCCS2(=O)=O)C1.
What is the InChIKey of (3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is JRMZZWOQJWYQFJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-11-5-4-7-16(10-11)13(14)15-9-12-6-2-3-8-19(12,17)18/h11-12H,2-10H2,1H3,(H2,14,15)/t11-,12+/m0/s1.
What are the key properties of (3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide?
(3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 287.43 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 99853971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).