2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide

C13H16N2OS — CID 62230666

IUPAC2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide
SMILESCCC(C(=O)N1Cc2ccccc2C1)C(N)=S
InChIInChI=1S/C13H16N2OS/c1-2-11(12(14)17)13(16)15-7-9-5-3-4-6-10(9)8-15/h3-6,11H,2,7-8H2,1H3,(H2,14,17)
InChIKeyJQLRGZHTSMQUHA-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.84
Rot. Bonds3

About 2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide

2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide (PubChem CID 62230666) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide
PubChem CID62230666
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide
SMILESCCC(C(=O)N1Cc2ccccc2C1)C(N)=S
InChIInChI=1S/C13H16N2OS/c1-2-11(12(14)17)13(16)15-7-9-5-3-4-6-10(9)8-15/h3-6,11H,2,7-8H2,1H3,(H2,14,17)
InChIKeyJQLRGZHTSMQUHA-UHFFFAOYSA-N
XLogP1.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide?
The IUPAC name of 2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide (CID 62230666) is 2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide.
What is the SMILES notation for 2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide?
The canonical SMILES for 2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide is CCC(C(=O)N1Cc2ccccc2C1)C(N)=S.
What is the InChIKey of 2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide?
The InChIKey is JQLRGZHTSMQUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-11(12(14)17)13(16)15-7-9-5-3-4-6-10(9)8-15/h3-6,11H,2,7-8H2,1H3,(H2,14,17).
What are the key properties of 2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide?
2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide has a molecular weight of 248.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide is sourced from PubChem (CID 62230666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).