2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide

C12H18N2O2S — CID 61123703

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide
SMILESCCC(C(N)=S)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C12H18N2O2S/c1-2-9(10(13)17)14-11(15)7-5-3-4-6-8(7)12(14)16/h7-9H,2-6H2,1H3,(H2,13,17)
InChIKeyWSBXMXDGUZMXRR-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.23
Rot. Bonds3

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide (PubChem CID 61123703) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide
PubChem CID61123703
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide
SMILESCCC(C(N)=S)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C12H18N2O2S/c1-2-9(10(13)17)14-11(15)7-5-3-4-6-8(7)12(14)16/h7-9H,2-6H2,1H3,(H2,13,17)
InChIKeyWSBXMXDGUZMXRR-UHFFFAOYSA-N
XLogP1.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.23
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

(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate
CID 11869998
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanoic acid
CID 103979257
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 103979564
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanethioamide
CID 103500191
(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate
CID 2376050
2-ethoxycarbothioyloxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 59305861
2-(1-hydroxy-3-methylbutan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 73110572
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoic acid
CID 7007237
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanedioic acid
CID 103979371
(2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide
CID 98532850
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 6581467
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile
CID 54904357

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide (CID 61123703) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide is CCC(C(N)=S)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide?
The InChIKey is WSBXMXDGUZMXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-9(10(13)17)14-11(15)7-5-3-4-6-8(7)12(14)16/h7-9H,2-6H2,1H3,(H2,13,17).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide has a molecular weight of 254.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanethioamide is sourced from PubChem (CID 61123703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).