3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione

C11H13BrN2S2 — CID 64864535

IUPAC3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1Cc1cc(Br)cs1
InChIInChI=1S/C11H13BrN2S2/c1-7(2)10-4-13-11(15)14(10)5-9-3-8(12)6-16-9/h3-4,6-7H,5H2,1-2H3,(H,13,15)
InChIKeyFHFJYNILUQTQFD-UHFFFAOYSA-N
MW317.28 g/mol
LogP4.54
Rot. Bonds3

About 3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione

3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64864535) has the molecular formula C11H13BrN2S2 and a molecular weight of 317.28 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64864535
Molecular FormulaC11H13BrN2S2
Molecular Weight317.28 g/mol
Exact Mass315.97
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1Cc1cc(Br)cs1
InChIInChI=1S/C11H13BrN2S2/c1-7(2)10-4-13-11(15)14(10)5-9-3-8(12)6-16-9/h3-4,6-7H,5H2,1-2H3,(H,13,15)
InChIKeyFHFJYNILUQTQFD-UHFFFAOYSA-N
XLogP4.54
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 64864535) is 3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1Cc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is FHFJYNILUQTQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S2/c1-7(2)10-4-13-11(15)14(10)5-9-3-8(12)6-16-9/h3-4,6-7H,5H2,1-2H3,(H,13,15).
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 317.28 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64864535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).