4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione

C15H19BrN2OS — CID 4961590

IUPAC4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione
SMILESCC(C)OCCCn1c(-c2ccc(Br)cc2)c[nH]c1=S
InChIInChI=1S/C15H19BrN2OS/c1-11(2)19-9-3-8-18-14(10-17-15(18)20)12-4-6-13(16)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,20)
InChIKeyOBEZPQOXWFRTMX-UHFFFAOYSA-N
MW355.30 g/mol
LogP4.79
Rot. Bonds6

About 4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione

4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione (PubChem CID 4961590) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione
PubChem CID4961590
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione
SMILESCC(C)OCCCn1c(-c2ccc(Br)cc2)c[nH]c1=S
InChIInChI=1S/C15H19BrN2OS/c1-11(2)19-9-3-8-18-14(10-17-15(18)20)12-4-6-13(16)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,20)
InChIKeyOBEZPQOXWFRTMX-UHFFFAOYSA-N
XLogP4.79
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione (CID 4961590) is 4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione is CC(C)OCCCn1c(-c2ccc(Br)cc2)c[nH]c1=S.
What is the InChIKey of 4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione?
The InChIKey is OBEZPQOXWFRTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-11(2)19-9-3-8-18-14(10-17-15(18)20)12-4-6-13(16)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,20).
What are the key properties of 4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione?
4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione has a molecular weight of 355.30 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(3-propan-2-yloxypropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 4961590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).