(NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide

C12H24N2OS — CID 142332371

IUPAC(NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCCN1CCC(/C=N/[S@@](=O)C(C)(C)C)CC1
InChIInChI=1S/C12H24N2OS/c1-5-14-8-6-11(7-9-14)10-13-16(15)12(2,3)4/h10-11H,5-9H2,1-4H3/b13-10+/t16-/m0/s1
InChIKeyYHNXUNOOFXRBGK-ISBHARSQSA-N
MW244.40 g/mol
LogP2.25
Rot. Bonds3

About (NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 142332371) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is (NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide
PubChem CID142332371
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name(NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide
SMILESCCN1CCC(/C=N/[S@@](=O)C(C)(C)C)CC1
InChIInChI=1S/C12H24N2OS/c1-5-14-8-6-11(7-9-14)10-13-16(15)12(2,3)4/h10-11H,5-9H2,1-4H3/b13-10+/t16-/m0/s1
InChIKeyYHNXUNOOFXRBGK-ISBHARSQSA-N
XLogP2.25
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methylidene]propane-2-sulfinamide
CID 171775288
(NZ)-N-[[1-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)piperidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 156723037
4-ethenyl-1-ethylpiperidine;hydrobromide
CID 175127367
1-ethylpyrrolidine-3-carbaldehyde
CID 84647972
(3R)-1-ethylpyrrolidine-3-carbaldehyde
CID 97182013
(Z)-2-(1-ethylpiperidin-4-yl)ethenesulfonyl chloride
CID 117265869
1-ethyl-4-(2-fluoropropan-2-yl)piperidine
CID 122428509
N-[2-(cyclopropylmethoxy)ethylidene]-2-methylpropane-2-sulfinamide
CID 174210816
1-ethyl-4-(1-ethylpiperidin-4-yl)piperidine;methane
CID 158707588
4-(3,3-dimethylbutyl)-1-ethylpiperidine
CID 58286807
1-ethylpiperidine-4-carboxylate
CID 22406282
(Z)-3-(1-ethylpiperidin-4-yl)prop-2-ene-1-sulfonyl chloride
CID 117267359

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide (CID 142332371) is (NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide is CCN1CCC(/C=N/[S@@](=O)C(C)(C)C)CC1.
What is the InChIKey of (NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is YHNXUNOOFXRBGK-ISBHARSQSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-5-14-8-6-11(7-9-14)10-13-16(15)12(2,3)4/h10-11H,5-9H2,1-4H3/b13-10+/t16-/m0/s1.
What are the key properties of (NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 244.40 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[(1-ethylpiperidin-4-yl)methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 142332371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).