2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide

C11H16N2O3S2 — CID 123755024

IUPAC2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide
SMILESCC(=NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C11H16N2O3S2/c1-7(12-18(16)11(3,4)5)10-6-9(13(14)15)8(2)17-10/h6H,1-5H3
InChIKeyHCJSFHMDSNYFAN-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.24
Rot. Bonds3

About 2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide

2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide (PubChem CID 123755024) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide
PubChem CID123755024
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide
SMILESCC(=NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C11H16N2O3S2/c1-7(12-18(16)11(3,4)5)10-6-9(13(14)15)8(2)17-10/h6H,1-5H3
InChIKeyHCJSFHMDSNYFAN-UHFFFAOYSA-N
XLogP3.24
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(R)-N-[1-(4-fluoro-3-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123956228
N-(2-amino-2-methylpropyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119628583
(NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide
CID 126539506
(NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 89211362
(R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123818887
(NE,S)-N-[1-(2-fluoro-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 59250642
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119457716
5-methyl-N-[3-(methylamino)propyl]-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119432221
N-(2-amino-1-cyclopropylethyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119615656
N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119497617
N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 46412654
(NE,R)-2-methyl-N-[1-(1,3-thiazol-2-yl)ethylidene]propane-2-sulfinamide
CID 118406508

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide (CID 123755024) is 2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide is CC(=NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])c(C)s1.
What is the InChIKey of 2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide?
The InChIKey is HCJSFHMDSNYFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-7(12-18(16)11(3,4)5)10-6-9(13(14)15)8(2)17-10/h6H,1-5H3.
What are the key properties of 2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide?
2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide has a molecular weight of 288.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(5-methyl-4-nitrothiophen-2-yl)ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 123755024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).