1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione

C19H30N4O3S+2 — CID 9324213

IUPAC1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione
SMILESCOc1ccc(C[NH+]2CC[NH+](Cn3ccn(C)c3=S)CC2)c(OC)c1OC
InChIInChI=1S/C19H28N4O3S/c1-20-7-12-23(19(20)27)14-22-10-8-21(9-11-22)13-15-5-6-16(24-2)18(26-4)17(15)25-3/h5-7,12H,8-11,13-14H2,1-4H3/p+2
InChIKeyAQFRPYAXVJPEEA-UHFFFAOYSA-P
MW394.54 g/mol
LogP-0.48
Rot. Bonds7

About 1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione

1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione (PubChem CID 9324213) has the molecular formula C19H30N4O3S+2 and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione.

Molecular Properties

Compound Name1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione
PubChem CID9324213
Molecular FormulaC19H30N4O3S+2
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione
SMILESCOc1ccc(C[NH+]2CC[NH+](Cn3ccn(C)c3=S)CC2)c(OC)c1OC
InChIInChI=1S/C19H28N4O3S/c1-20-7-12-23(19(20)27)14-22-10-8-21(9-11-22)13-15-5-6-16(24-2)18(26-4)17(15)25-3/h5-7,12H,8-11,13-14H2,1-4H3/p+2
InChIKeyAQFRPYAXVJPEEA-UHFFFAOYSA-P
XLogP-0.48
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
(3aS,7aS)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9324238
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943687
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9324223
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate
CID 9127700
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 11905601

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione?
The IUPAC name of 1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione (CID 9324213) is 1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione.
What is the SMILES notation for 1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione?
The canonical SMILES for 1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione is COc1ccc(C[NH+]2CC[NH+](Cn3ccn(C)c3=S)CC2)c(OC)c1OC.
What is the InChIKey of 1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione?
The InChIKey is AQFRPYAXVJPEEA-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H28N4O3S/c1-20-7-12-23(19(20)27)14-22-10-8-21(9-11-22)13-15-5-6-16(24-2)18(26-4)17(15)25-3/h5-7,12H,8-11,13-14H2,1-4H3/p+2.
What are the key properties of 1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione?
1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione has a molecular weight of 394.54 g/mol, XLogP of -0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione is sourced from PubChem (CID 9324213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).