2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide

C11H12BrN3O2S — CID 3040457

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H11N3O2S.BrH/c12-11(13)17-6-5-14-9(15)7-3-1-2-4-8(7)10(14)16;/h1-4H,5-6H2,(H3,12,13);1H
InChIKeyRULZBVGLKDQUQJ-UHFFFAOYSA-N
MW330.21 g/mol
LogP1.49
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide

2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide (PubChem CID 3040457) has the molecular formula C11H12BrN3O2S and a molecular weight of 330.21 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide
PubChem CID3040457
Molecular FormulaC11H12BrN3O2S
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H11N3O2S.BrH/c12-11(13)17-6-5-14-9(15)7-3-1-2-4-8(7)10(14)16;/h1-4H,5-6H2,(H3,12,13);1H
InChIKeyRULZBVGLKDQUQJ-UHFFFAOYSA-N
XLogP1.49
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide (CID 3040457) is 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide?
The InChIKey is RULZBVGLKDQUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S.BrH/c12-11(13)17-6-5-14-9(15)7-3-1-2-4-8(7)10(14)16;/h1-4H,5-6H2,(H3,12,13);1H.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide?
2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide has a molecular weight of 330.21 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 3040457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).