2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide

C15H18N2O2S — CID 103430390

IUPAC2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide
SMILESCCCC(C(N)=S)N1C(=O)c2c(C)ccc(C)c2C1=O
InChIInChI=1S/C15H18N2O2S/c1-4-5-10(13(16)20)17-14(18)11-8(2)6-7-9(3)12(11)15(17)19/h6-7,10H,4-5H2,1-3H3,(H2,16,20)
InChIKeyYDMISEADEDSOFG-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.35
Rot. Bonds4

About 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide

2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide (PubChem CID 103430390) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide.

Molecular Properties

Compound Name2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide
PubChem CID103430390
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide
SMILESCCCC(C(N)=S)N1C(=O)c2c(C)ccc(C)c2C1=O
InChIInChI=1S/C15H18N2O2S/c1-4-5-10(13(16)20)17-14(18)11-8(2)6-7-9(3)12(11)15(17)19/h6-7,10H,4-5H2,1-3H3,(H2,16,20)
InChIKeyYDMISEADEDSOFG-UHFFFAOYSA-N
XLogP2.35
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.35
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-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide
CID 103500191
3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 103429873
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
CID 103430324
2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide
CID 65298243
ethane;N-formyl-2-(4-methyl-1,3-dioxoisoindol-2-yl)pentanamide
CID 156711593
2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)pentanethioamide
CID 61122705
4,7-dimethyl-2-propan-2-ylisoindole-1,3-dione
CID 176633116
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 103429652
2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 4179650
3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
CID 103430349
ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione
CID 143996703
2-(4-benzylpiperazin-1-yl)pentanethioamide
CID 63341589

Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide?
The IUPAC name of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide (CID 103430390) is 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide.
What is the SMILES notation for 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide?
The canonical SMILES for 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide is CCCC(C(N)=S)N1C(=O)c2c(C)ccc(C)c2C1=O.
What is the InChIKey of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide?
The InChIKey is YDMISEADEDSOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-4-5-10(13(16)20)17-14(18)11-8(2)6-7-9(3)12(11)15(17)19/h6-7,10H,4-5H2,1-3H3,(H2,16,20).
What are the key properties of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide?
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide has a molecular weight of 290.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanethioamide is sourced from PubChem (CID 103430390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).