methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate

C13H22N4O2S — CID 117225272

IUPACmethyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=S)n(C)c1CCN1CCN(C)CC1
InChIInChI=1S/C13H22N4O2S/c1-15-6-8-17(9-7-15)5-4-10-11(12(18)19-3)14-13(20)16(10)2/h4-9H2,1-3H3,(H,14,20)
InChIKeyBOPFDTXDDBLHQL-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.66
Rot. Bonds4

About methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate

methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate (PubChem CID 117225272) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate
PubChem CID117225272
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Namemethyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=S)n(C)c1CCN1CCN(C)CC1
InChIInChI=1S/C13H22N4O2S/c1-15-6-8-17(9-7-15)5-4-10-11(12(18)19-3)14-13(20)16(10)2/h4-9H2,1-3H3,(H,14,20)
InChIKeyBOPFDTXDDBLHQL-UHFFFAOYSA-N
XLogP0.66
TPSA53.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-1H-imidazole-5-carboxylate
CID 117225270
methyl 3-methyl-4-propyl-2-sulfanylidene-1H-imidazole-5-carboxylate
CID 117225166
methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate
CID 117225129
methyl 2-oxo-5-(2-piperidin-1-ylethyl)-1,3-dihydroimidazole-4-carboxylate
CID 117225277
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
CID 170862443
methyl 4-(2-piperazin-1-ylethyl)-1H-pyrazole-5-carboxylate
CID 83898084
methyl 2-[2-(4-methylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridine-7-carboxylate
CID 117135564
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 103107571
methyl 2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]propanoate
CID 82889269
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
methyl 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 2004173

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate (CID 117225272) is methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate is COC(=O)c1[nH]c(=S)n(C)c1CCN1CCN(C)CC1.
What is the InChIKey of methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate?
The InChIKey is BOPFDTXDDBLHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-15-6-8-17(9-7-15)5-4-10-11(12(18)19-3)14-13(20)16(10)2/h4-9H2,1-3H3,(H,14,20).
What are the key properties of methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate?
methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-2-sulfanylidene-1H-imidazole-5-carboxylate is sourced from PubChem (CID 117225272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).