2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide

C15H16N2O2S — CID 107799176

IUPAC2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide
SMILESCc1cccc(N2C(=O)C3CCC(C3)C2=O)c1C(N)=S
InChIInChI=1S/C15H16N2O2S/c1-8-3-2-4-11(12(8)13(16)20)17-14(18)9-5-6-10(7-9)15(17)19/h2-4,9-10H,5-7H2,1H3,(H2,16,20)
InChIKeyGTJTYSFWABFMKV-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.92
Rot. Bonds2

About 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide

2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide (PubChem CID 107799176) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide
PubChem CID107799176
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide
SMILESCc1cccc(N2C(=O)C3CCC(C3)C2=O)c1C(N)=S
InChIInChI=1S/C15H16N2O2S/c1-8-3-2-4-11(12(8)13(16)20)17-14(18)9-5-6-10(7-9)15(17)19/h2-4,9-10H,5-7H2,1H3,(H2,16,20)
InChIKeyGTJTYSFWABFMKV-UHFFFAOYSA-N
XLogP1.92
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide?
The IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide (CID 107799176) is 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide is Cc1cccc(N2C(=O)C3CCC(C3)C2=O)c1C(N)=S.
What is the InChIKey of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide?
The InChIKey is GTJTYSFWABFMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-8-3-2-4-11(12(8)13(16)20)17-14(18)9-5-6-10(7-9)15(17)19/h2-4,9-10H,5-7H2,1H3,(H2,16,20).
What are the key properties of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide?
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide has a molecular weight of 288.37 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide is sourced from PubChem (CID 107799176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).