5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide

C11H9BrN2O3S — CID 82704423

IUPAC5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1N1C(=O)COCC1=O
InChIInChI=1S/C11H9BrN2O3S/c12-6-1-2-8(7(3-6)11(13)18)14-9(15)4-17-5-10(14)16/h1-3H,4-5H2,(H2,13,18)
InChIKeyHGSDDYVRUWSNDR-UHFFFAOYSA-N
MW329.18 g/mol
LogP0.97
Rot. Bonds2

About 5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide

5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide (PubChem CID 82704423) has the molecular formula C11H9BrN2O3S and a molecular weight of 329.18 g/mol. Its IUPAC name is 5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide
PubChem CID82704423
Molecular FormulaC11H9BrN2O3S
Molecular Weight329.18 g/mol
Exact Mass327.95
IUPAC Name5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1N1C(=O)COCC1=O
InChIInChI=1S/C11H9BrN2O3S/c12-6-1-2-8(7(3-6)11(13)18)14-9(15)4-17-5-10(14)16/h1-3H,4-5H2,(H2,13,18)
InChIKeyHGSDDYVRUWSNDR-UHFFFAOYSA-N
XLogP0.97
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide (CID 82704423) is 5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide is NC(=S)c1cc(Br)ccc1N1C(=O)COCC1=O.
What is the InChIKey of 5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide?
The InChIKey is HGSDDYVRUWSNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3S/c12-6-1-2-8(7(3-6)11(13)18)14-9(15)4-17-5-10(14)16/h1-3H,4-5H2,(H2,13,18).
What are the key properties of 5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide?
5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide has a molecular weight of 329.18 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 82704423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).