2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide

C11H10N2OS — CID 143782156

IUPAC2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide
SMILESC=C1c2ccccc2C(=O)N1CC(N)=S
InChIInChI=1S/C11H10N2OS/c1-7-8-4-2-3-5-9(8)11(14)13(7)6-10(12)15/h2-5H,1,6H2,(H2,12,15)
InChIKeyPIIYPWXNQDUEAR-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.40
Rot. Bonds2

About 2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide

2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide (PubChem CID 143782156) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide
PubChem CID143782156
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide
SMILESC=C1c2ccccc2C(=O)N1CC(N)=S
InChIInChI=1S/C11H10N2OS/c1-7-8-4-2-3-5-9(8)11(14)13(7)6-10(12)15/h2-5H,1,6H2,(H2,12,15)
InChIKeyPIIYPWXNQDUEAR-UHFFFAOYSA-N
XLogP1.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylidene-3-oxoisoindol-2-yl)-N-(4-phenylphenyl)acetamide
CID 17419674
3-methylidene-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindol-1-one
CID 47132389
3-methylidene-2-(2-sulfanylethyl)isoindol-1-one
CID 142003897
(4-phenylphenyl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603246
2-(5-hydroxypentyl)-3-methylideneisoindol-1-one
CID 107319609
N-cyclopentyl-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 18136582
2-[(2-hydroxycyclohexyl)methyl]-3-methylideneisoindol-1-one
CID 64911476
2-(2-amino-2-phenylethyl)-3-methylideneisoindol-1-one
CID 63120879
2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one
CID 114384578
N-[(1-hydroxycycloheptyl)methyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 111433260
N-[4-(ethylsulfonylamino)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 55960851
2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one
CID 18135913

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide?
The IUPAC name of 2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide (CID 143782156) is 2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide.
What is the SMILES notation for 2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide?
The canonical SMILES for 2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide is C=C1c2ccccc2C(=O)N1CC(N)=S.
What is the InChIKey of 2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide?
The InChIKey is PIIYPWXNQDUEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-7-8-4-2-3-5-9(8)11(14)13(7)6-10(12)15/h2-5H,1,6H2,(H2,12,15).
What are the key properties of 2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide?
2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide has a molecular weight of 218.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylidene-3-oxoisoindol-2-yl)ethanethioamide is sourced from PubChem (CID 143782156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).