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

C13H24N4S — CID 64863566

IUPAC3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1CN(C)CCN1C
InChIInChI=1S/C13H24N4S/c1-10(2)12-7-14-13(18)17(12)9-11-8-15(3)5-6-16(11)4/h7,10-11H,5-6,8-9H2,1-4H3,(H,14,18)
InChIKeyFOFBMWBMTAOIOY-UHFFFAOYSA-N
MW268.43 g/mol
LogP1.91
Rot. Bonds3

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

3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863566) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863566
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1CN(C)CCN1C
InChIInChI=1S/C13H24N4S/c1-10(2)12-7-14-13(18)17(12)9-11-8-15(3)5-6-16(11)4/h7,10-11H,5-6,8-9H2,1-4H3,(H,14,18)
InChIKeyFOFBMWBMTAOIOY-UHFFFAOYSA-N
XLogP1.91
TPSA27.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 64863566) is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CC1CN(C)CCN1C.
What is the InChIKey of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is FOFBMWBMTAOIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-10(2)12-7-14-13(18)17(12)9-11-8-15(3)5-6-16(11)4/h7,10-11H,5-6,8-9H2,1-4H3,(H,14,18).
What are the key properties of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 268.43 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).