4-(3-bromophenyl)imidazolidine-2-thione

C9H9BrN2S — CID 76845332

IUPAC4-(3-bromophenyl)imidazolidine-2-thione
SMILESS=C1NCC(c2cccc(Br)c2)N1
InChIInChI=1S/C9H9BrN2S/c10-7-3-1-2-6(4-7)8-5-11-9(13)12-8/h1-4,8H,5H2,(H2,11,12,13)
InChIKeyIJPHSGSZJDSNEY-UHFFFAOYSA-N
MW257.16 g/mol
LogP1.97
Rot. Bonds1

About 4-(3-bromophenyl)imidazolidine-2-thione

4-(3-bromophenyl)imidazolidine-2-thione (PubChem CID 76845332) has the molecular formula C9H9BrN2S and a molecular weight of 257.16 g/mol. Its IUPAC name is 4-(3-bromophenyl)imidazolidine-2-thione.

Molecular Properties

Compound Name4-(3-bromophenyl)imidazolidine-2-thione
PubChem CID76845332
Molecular FormulaC9H9BrN2S
Molecular Weight257.16 g/mol
Exact Mass255.97
IUPAC Name4-(3-bromophenyl)imidazolidine-2-thione
SMILESS=C1NCC(c2cccc(Br)c2)N1
InChIInChI=1S/C9H9BrN2S/c10-7-3-1-2-6(4-7)8-5-11-9(13)12-8/h1-4,8H,5H2,(H2,11,12,13)
InChIKeyIJPHSGSZJDSNEY-UHFFFAOYSA-N
XLogP1.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-(3-bromophenyl)imidazolidine-2-thione?
The IUPAC name of 4-(3-bromophenyl)imidazolidine-2-thione (CID 76845332) is 4-(3-bromophenyl)imidazolidine-2-thione.
What is the SMILES notation for 4-(3-bromophenyl)imidazolidine-2-thione?
The canonical SMILES for 4-(3-bromophenyl)imidazolidine-2-thione is S=C1NCC(c2cccc(Br)c2)N1.
What is the InChIKey of 4-(3-bromophenyl)imidazolidine-2-thione?
The InChIKey is IJPHSGSZJDSNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2S/c10-7-3-1-2-6(4-7)8-5-11-9(13)12-8/h1-4,8H,5H2,(H2,11,12,13).
What are the key properties of 4-(3-bromophenyl)imidazolidine-2-thione?
4-(3-bromophenyl)imidazolidine-2-thione has a molecular weight of 257.16 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)imidazolidine-2-thione is sourced from PubChem (CID 76845332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).