4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione

C9H7BrN2S — CID 1133290

IUPAC4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C9H7BrN2S/c10-7-3-1-6(2-4-7)8-5-11-9(13)12-8/h1-5H,(H2,11,12,13)
InChIKeyDJHSGVUEJWOYDR-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.50
Rot. Bonds1

About 4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione

4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione (PubChem CID 1133290) has the molecular formula C9H7BrN2S and a molecular weight of 255.14 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione
PubChem CID1133290
Molecular FormulaC9H7BrN2S
Molecular Weight255.14 g/mol
Exact Mass253.95
IUPAC Name4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C9H7BrN2S/c10-7-3-1-6(2-4-7)8-5-11-9(13)12-8/h1-5H,(H2,11,12,13)
InChIKeyDJHSGVUEJWOYDR-UHFFFAOYSA-N
XLogP3.50
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Imidazole-2-thiol, 4-phenyl-
CID 1132611
2H-Imidazole-2-thione, 1,3-dihydro-4-(4-fluorophenyl)-
CID 3022078
5-(4-bromophenyl)-1-(2-methylpropyl)-1H-imidazole-2-thiol
CID 4961656
1-allyl-5-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 856143
1-ethyl-5-phenyl-1H-imidazole-2-thiol
CID 4962052
4-(4-bromophenyl)-1-(2-phenylethyl)-1,3-dihydro-2H-imidazole-2-thione
CID 4277738
5-(4-bromophenyl)-1-[3-(propan-2-yloxy)propyl]-1H-imidazole-2-thiol
CID 4961590
2H-Imidazole-2-thione, 1,3-dihydro-4-(2-fluorophenyl)-
CID 3022077
2H-Imidazole-2-thione, 1,3-dihydro-4-(4-methylphenyl)-
CID 3022079
5-(3-Fluorophenyl)-1H-imidazole-2-thiol
CID 13290693
1-[(4-Bromophenyl)methyl]-1,3-dihydro-2H-imidazole-2-thione
CID 44307075
4-(4-Bromophenyl)-1,3-dihydro-2H-imidazol-2-one
CID 13149226

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione (CID 1133290) is 4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione is S=c1[nH]cc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione?
The InChIKey is DJHSGVUEJWOYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S/c10-7-3-1-6(2-4-7)8-5-11-9(13)12-8/h1-5H,(H2,11,12,13).
What are the key properties of 4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione?
4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione has a molecular weight of 255.14 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 1133290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).