1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine

C11H12N2O2S — CID 16639887

IUPAC1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine
SMILESCC(C)=NNC1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H12N2O2S/c1-8(2)12-13-10-7-16(14,15)11-6-4-3-5-9(10)11/h3-7,13H,1-2H3
InChIKeyMHRVOVGQUQQMLW-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.76
Rot. Bonds2

About 1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine

1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine (PubChem CID 16639887) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine
PubChem CID16639887
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine
SMILESCC(C)=NNC1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H12N2O2S/c1-8(2)12-13-10-7-16(14,15)11-6-4-3-5-9(10)11/h3-7,13H,1-2H3
InChIKeyMHRVOVGQUQQMLW-UHFFFAOYSA-N
XLogP1.76
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate
CID 22855677
1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol
CID 84701326
3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170693
3-propyl-1-benzothiophene 1,1-dioxide
CID 126543677
1,1-dioxo-1-benzothiophene-3-carbaldehyde
CID 84665316
N-[(4-methylphenyl)methyl]-1,1-dioxo-1-benzothiophene-3-carboxamide
CID 177250874
3-cycloheptyl-1-benzothiophene 1,1-dioxide
CID 173079688
[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 4-cyanobenzoate
CID 177250850
2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 84701175
1,1-dioxo-3-(propan-2-yloxymethyl)thiochromen-4-one
CID 12741892
methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate
CID 176910874
[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate
CID 177250854

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine?
The IUPAC name of 1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine (CID 16639887) is 1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine?
The canonical SMILES for 1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine is CC(C)=NNC1=CS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine?
The InChIKey is MHRVOVGQUQQMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-8(2)12-13-10-7-16(14,15)11-6-4-3-5-9(10)11/h3-7,13H,1-2H3.
What are the key properties of 1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine?
1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine has a molecular weight of 236.30 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(propan-2-ylideneamino)-1-benzothiophen-3-amine is sourced from PubChem (CID 16639887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).