(NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide

C13H17N3OS — CID 146665059

IUPAC(NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide
SMILESCn1ncc2cc(/C=N/[S@](=O)C(C)(C)C)ccc21
InChIInChI=1S/C13H17N3OS/c1-13(2,3)18(17)15-8-10-5-6-12-11(7-10)9-14-16(12)4/h5-9H,1-4H3/b15-8+/t18-/m1/s1
InChIKeyQMKNNLAFULDDMV-PSSQXEACSA-N
MW263.37 g/mol
LogP2.45
Rot. Bonds2

About (NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide (PubChem CID 146665059) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide
PubChem CID146665059
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name(NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide
SMILESCn1ncc2cc(/C=N/[S@](=O)C(C)(C)C)ccc21
InChIInChI=1S/C13H17N3OS/c1-13(2,3)18(17)15-8-10-5-6-12-11(7-10)9-14-16(12)4/h5-9H,1-4H3/b15-8+/t18-/m1/s1
InChIKeyQMKNNLAFULDDMV-PSSQXEACSA-N
XLogP2.45
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-methyl-N-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylidene]propane-2-sulfinamide
CID 172783759
(R)-N-[(3,4-dichlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 67122775
(R)-2-methyl-N-[(1-methylindazol-4-yl)methylidene]propane-2-sulfinamide
CID 146627734
(NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 163337448
2-methyl-N-[(2-methylpyrazol-3-yl)methylidene]propane-2-sulfinamide
CID 170985246
(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666329
(S)-2-methyl-N-[(1S)-1-(1-methylindazol-5-yl)ethyl]propane-2-sulfinamide
CID 163967880
1,5-dimethylindazole;ethane
CID 90788862
(NE,R)-N-[[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 165403077
(NE,R)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87105645
(R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
CID 158543478
(NE,S)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide
CID 171534730

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide (CID 146665059) is (NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide is Cn1ncc2cc(/C=N/[S@](=O)C(C)(C)C)ccc21.
What is the InChIKey of (NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide?
The InChIKey is QMKNNLAFULDDMV-PSSQXEACSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-13(2,3)18(17)15-8-10-5-6-12-11(7-10)9-14-16(12)4/h5-9H,1-4H3/b15-8+/t18-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide has a molecular weight of 263.37 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide is sourced from PubChem (CID 146665059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).