1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione

C21H26N6S — CID 9243244

IUPAC1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione
SMILESCC(C)c1ccc(-n2ccn(CN3CCN(c4ncccn4)CC3)c2=S)cc1
InChIInChI=1S/C21H26N6S/c1-17(2)18-4-6-19(7-5-18)27-15-14-26(21(27)28)16-24-10-12-25(13-11-24)20-22-8-3-9-23-20/h3-9,14-15,17H,10-13,16H2,1-2H3
InChIKeyJACAUOUUDYWFHA-UHFFFAOYSA-N
MW394.55 g/mol
LogP3.70
Rot. Bonds5

About 1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione

1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione (PubChem CID 9243244) has the molecular formula C21H26N6S and a molecular weight of 394.55 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione
PubChem CID9243244
Molecular FormulaC21H26N6S
Molecular Weight394.55 g/mol
Exact Mass394.19
IUPAC Name1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione
SMILESCC(C)c1ccc(-n2ccn(CN3CCN(c4ncccn4)CC3)c2=S)cc1
InChIInChI=1S/C21H26N6S/c1-17(2)18-4-6-19(7-5-18)27-15-14-26(21(27)28)16-24-10-12-25(13-11-24)20-22-8-3-9-23-20/h3-9,14-15,17H,10-13,16H2,1-2H3
InChIKeyJACAUOUUDYWFHA-UHFFFAOYSA-N
XLogP3.70
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione (CID 9243244) is 1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione is CC(C)c1ccc(-n2ccn(CN3CCN(c4ncccn4)CC3)c2=S)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione?
The InChIKey is JACAUOUUDYWFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6S/c1-17(2)18-4-6-19(7-5-18)27-15-14-26(21(27)28)16-24-10-12-25(13-11-24)20-22-8-3-9-23-20/h3-9,14-15,17H,10-13,16H2,1-2H3.
What are the key properties of 1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione?
1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione has a molecular weight of 394.55 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]imidazole-2-thione is sourced from PubChem (CID 9243244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).