3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione

C11H20N4S — CID 81336213

IUPAC3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(CC2CN(C)CCN2C)c(=S)[nH]1
InChIInChI=1S/C11H20N4S/c1-9-6-15(11(16)12-9)8-10-7-13(2)4-5-14(10)3/h6,10H,4-5,7-8H2,1-3H3,(H,12,16)
InChIKeyTXTDIQWODMQZPV-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.10
Rot. Bonds2

About 3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione

3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione (PubChem CID 81336213) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione
PubChem CID81336213
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(CC2CN(C)CCN2C)c(=S)[nH]1
InChIInChI=1S/C11H20N4S/c1-9-6-15(11(16)12-9)8-10-7-13(2)4-5-14(10)3/h6,10H,4-5,7-8H2,1-3H3,(H,12,16)
InChIKeyTXTDIQWODMQZPV-UHFFFAOYSA-N
XLogP1.10
TPSA27.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 104836493
3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863566
6-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79284514
1-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-4-methylimidazol-2-amine
CID 106574098
1-[(1,4-dimethylpiperazin-2-yl)methyl]pyrrole-2-carboxylic acid
CID 63898423
3-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methyl-1H-imidazole-2-thione
CID 107164882
3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 63897105
3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714497
3-(2,2-dicyclopropylethyl)-5-methyl-1H-imidazole-2-thione
CID 81335983
1-[(1,4-dimethylpiperazin-2-yl)methyl]piperidin-4-one
CID 63898397
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106478000
(1R)-1-[3-[(1,4-dimethylpiperazin-2-yl)methyl]imidazol-4-yl]propan-1-amine
CID 104943232

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione (CID 81336213) is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione is Cc1cn(CC2CN(C)CCN2C)c(=S)[nH]1.
What is the InChIKey of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione?
The InChIKey is TXTDIQWODMQZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-9-6-15(11(16)12-9)8-10-7-13(2)4-5-14(10)3/h6,10H,4-5,7-8H2,1-3H3,(H,12,16).
What are the key properties of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione?
3-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1H-imidazole-2-thione has a molecular weight of 240.38 g/mol, XLogP of 1.10, 2 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]-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81336213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).