3-(3-bromophenyl)-1H-imidazole-2-thione

C9H7BrN2S — CID 3034610

IUPAC3-(3-bromophenyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1cccc(Br)c1
InChIInChI=1S/C9H7BrN2S/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-6H,(H,11,13)
InChIKeyMVNASPZLDQMKDG-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.30
Rot. Bonds1

About 3-(3-bromophenyl)-1H-imidazole-2-thione

3-(3-bromophenyl)-1H-imidazole-2-thione (PubChem CID 3034610) has the molecular formula C9H7BrN2S and a molecular weight of 255.14 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-bromophenyl)-1H-imidazole-2-thione
PubChem CID3034610
Molecular FormulaC9H7BrN2S
Molecular Weight255.14 g/mol
Exact Mass253.95
IUPAC Name3-(3-bromophenyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1cccc(Br)c1
InChIInChI=1S/C9H7BrN2S/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-6H,(H,11,13)
InChIKeyMVNASPZLDQMKDG-UHFFFAOYSA-N
XLogP3.30
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 53.30
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 3-(3-bromophenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(3-bromophenyl)-1H-imidazole-2-thione (CID 3034610) is 3-(3-bromophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-bromophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-bromophenyl)-1H-imidazole-2-thione is S=c1[nH]ccn1-c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-1H-imidazole-2-thione?
The InChIKey is MVNASPZLDQMKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-6H,(H,11,13).
What are the key properties of 3-(3-bromophenyl)-1H-imidazole-2-thione?
3-(3-bromophenyl)-1H-imidazole-2-thione has a molecular weight of 255.14 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 3034610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).