4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide

C20H28N3O3S+ — CID 9098056

IUPAC4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
SMILESCOc1cc(C)c(C[NH+]2CCN(C(=S)NCc3ccco3)CC2)cc1OC
InChIInChI=1S/C20H27N3O3S/c1-15-11-18(24-2)19(25-3)12-16(15)14-22-6-8-23(9-7-22)20(27)21-13-17-5-4-10-26-17/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,21,27)/p+1
InChIKeyNWDCAWGOPLOQFE-UHFFFAOYSA-O
MW390.53 g/mol
LogP1.38
Rot. Bonds6

About 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide

4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide (PubChem CID 9098056) has the molecular formula C20H28N3O3S+ and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
PubChem CID9098056
Molecular FormulaC20H28N3O3S+
Molecular Weight390.53 g/mol
Exact Mass390.18
IUPAC Name4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
SMILESCOc1cc(C)c(C[NH+]2CCN(C(=S)NCc3ccco3)CC2)cc1OC
InChIInChI=1S/C20H27N3O3S/c1-15-11-18(24-2)19(25-3)12-16(15)14-22-6-8-23(9-7-22)20(27)21-13-17-5-4-10-26-17/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,21,27)/p+1
InChIKeyNWDCAWGOPLOQFE-UHFFFAOYSA-O
XLogP1.38
TPSA51.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide 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

2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 8719470
N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 8564956
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 7346663
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 8500172
N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
CID 7944131
N-(furan-2-ylmethyl)-4-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]piperidine-1-carbothioamide
CID 23853960
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
N-(furan-2-ylmethyl)-2-(2-methoxy-4,5-dimethylphenyl)acetamide
CID 110767919
N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016
(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 7027549
N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide
CID 3749798

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide (CID 9098056) is 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide is COc1cc(C)c(C[NH+]2CCN(C(=S)NCc3ccco3)CC2)cc1OC.
What is the InChIKey of 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is NWDCAWGOPLOQFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3O3S/c1-15-11-18(24-2)19(25-3)12-16(15)14-22-6-8-23(9-7-22)20(27)21-13-17-5-4-10-26-17/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,21,27)/p+1.
What are the key properties of 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide?
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 390.53 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 9098056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).