(NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide

C9H15N3OS — CID 136622538

IUPAC(NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide
SMILESCc1[nH]ncc1/C=N/[S@](=O)C(C)(C)C
InChIInChI=1S/C9H15N3OS/c1-7-8(5-10-12-7)6-11-14(13)9(2,3)4/h5-6H,1-4H3,(H,10,12)/b11-6+/t14-/m1/s1
InChIKeySGMRADNZPJGFBY-JBNJFFQFSA-N
MW213.31 g/mol
LogP1.60
Rot. Bonds2

About (NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide (PubChem CID 136622538) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide
PubChem CID136622538
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name(NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide
SMILESCc1[nH]ncc1/C=N/[S@](=O)C(C)(C)C
InChIInChI=1S/C9H15N3OS/c1-7-8(5-10-12-7)6-11-14(13)9(2,3)4/h5-6H,1-4H3,(H,10,12)/b11-6+/t14-/m1/s1
InChIKeySGMRADNZPJGFBY-JBNJFFQFSA-N
XLogP1.60
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-(1H-indazol-4-ylmethylidene)-2-methylpropane-2-sulfinamide
CID 163634014
(S)-2-methyl-N-[(3-methyl-1,2-oxazol-4-yl)methylidene]propane-2-sulfinamide;(R)-2-methyl-N-[(3-methyl-1,2-oxazol-4-yl)methylidene]propane-2-sulfinamide
CID 159172334
(S)-N-[(4-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 138111436
2-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methylidene]propane-2-sulfinamide
CID 138705555
N-[(4-chloro-5-fluoro-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167527078
(R)-N-[(2-bromo-5-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530767
(S)-N-[(2-fluoro-4-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530933
(S)-N-[(5-bromo-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530715
(S)-2-methyl-N-[(1-methylpyrazol-4-yl)methylidene]propane-2-sulfinamide
CID 86711991
(R)-2-methyl-N-(1,3-thiazol-5-ylmethylidene)propane-2-sulfinamide
CID 172744712
N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 86615519
(NE,R)-2-methyl-N-[(4-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide
CID 164536455

Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide (CID 136622538) is (NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide is Cc1[nH]ncc1/C=N/[S@](=O)C(C)(C)C.
What is the InChIKey of (NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide?
The InChIKey is SGMRADNZPJGFBY-JBNJFFQFSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-7-8(5-10-12-7)6-11-14(13)9(2,3)4/h5-6H,1-4H3,(H,10,12)/b11-6+/t14-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide has a molecular weight of 213.31 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide is sourced from PubChem (CID 136622538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).