2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide

C16H12N2O2S — CID 43345994

IUPAC2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide
SMILESCc1ccc2c(c1)C(=O)N(c1ccccc1C(N)=S)C2=O
InChIInChI=1S/C16H12N2O2S/c1-9-6-7-10-12(8-9)16(20)18(15(10)19)13-5-3-2-4-11(13)14(17)21/h2-8H,1H3,(H2,17,21)
InChIKeyLDSIOXBIPDXIGZ-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.43
Rot. Bonds2

About 2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide

2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide (PubChem CID 43345994) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide
PubChem CID43345994
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide
SMILESCc1ccc2c(c1)C(=O)N(c1ccccc1C(N)=S)C2=O
InChIInChI=1S/C16H12N2O2S/c1-9-6-7-10-12(8-9)16(20)18(15(10)19)13-5-3-2-4-11(13)14(17)21/h2-8H,1H3,(H2,17,21)
InChIKeyLDSIOXBIPDXIGZ-UHFFFAOYSA-N
XLogP2.43
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-aminoethyl)phenyl]-5-methylisoindole-1,3-dione
CID 43653732
[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126186063
2-hydroxy-6-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 151179339
N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)benzamide
CID 168516541
2-(2-amino-5-chlorophenyl)-5-methylisoindole-1,3-dione
CID 43345930
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 168517927
2-(2,5-dibromophenyl)-5-methylisoindole-1,3-dione
CID 17132722
[3-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-triphenylphosphanium
CID 59031839
2-(1,3-dioxoisoindol-2-yl)-3-methoxybenzenecarbothioamide
CID 130744618
3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
CID 43345969
2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione
CID 101438443
2-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 43437618

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide?
The IUPAC name of 2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide (CID 43345994) is 2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide.
What is the SMILES notation for 2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide?
The canonical SMILES for 2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide is Cc1ccc2c(c1)C(=O)N(c1ccccc1C(N)=S)C2=O.
What is the InChIKey of 2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide?
The InChIKey is LDSIOXBIPDXIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-9-6-7-10-12(8-9)16(20)18(15(10)19)13-5-3-2-4-11(13)14(17)21/h2-8H,1H3,(H2,17,21).
What are the key properties of 2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide?
2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide has a molecular weight of 296.35 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3-dioxoisoindol-2-yl)benzenecarbothioamide is sourced from PubChem (CID 43345994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).