N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide

C17H26N3O4S+ — CID 7721812

IUPACN-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide
SMILESCC[NH+]1CCN(C(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C17H25N3O4S/c1-5-19-6-8-20(9-7-19)17(25)18-16(21)12-10-13(22-2)15(24-4)14(11-12)23-3/h10-11H,5-9H2,1-4H3,(H,18,21,25)/p+1
InChIKeyJCWHVSGGLQXZRA-UHFFFAOYSA-O
MW368.48 g/mol
LogP-0.05
Rot. Bonds5

About N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide

N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide (PubChem CID 7721812) has the molecular formula C17H26N3O4S+ and a molecular weight of 368.48 g/mol. Its IUPAC name is N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide
PubChem CID7721812
Molecular FormulaC17H26N3O4S+
Molecular Weight368.48 g/mol
Exact Mass368.16
IUPAC NameN-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide
SMILESCC[NH+]1CCN(C(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C17H25N3O4S/c1-5-19-6-8-20(9-7-19)17(25)18-16(21)12-10-13(22-2)15(24-4)14(11-12)23-3/h10-11H,5-9H2,1-4H3,(H,18,21,25)/p+1
InChIKeyJCWHVSGGLQXZRA-UHFFFAOYSA-O
XLogP-0.05
TPSA64.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 916631
2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 2407018
(E)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 8684847
methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate
CID 18823106
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444750
propyl 2-[3-oxo-1-[(3,4,5-trimethoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4995177
3,4,5-trimethoxy-N-(4-methylpiperazin-1-ium-1-yl)benzamide chloride
CID 18531764
3,4,5-trimethoxy-N-(methylcarbamoyl)benzamide
CID 121012209
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
CID 969955
3,4,5-trimethoxy-N-(1-propanoylpiperidin-4-yl)benzamide
CID 108549301

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide (CID 7721812) is N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide is CC[NH+]1CCN(C(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide?
The InChIKey is JCWHVSGGLQXZRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O4S/c1-5-19-6-8-20(9-7-19)17(25)18-16(21)12-10-13(22-2)15(24-4)14(11-12)23-3/h10-11H,5-9H2,1-4H3,(H,18,21,25)/p+1.
What are the key properties of N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide?
N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide has a molecular weight of 368.48 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 7721812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).