4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide

C15H22N3O2S+ — CID 4742430

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
SMILESCCNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H21N3O2S/c1-2-16-15(21)18-7-5-17(6-8-18)10-12-3-4-13-14(9-12)20-11-19-13/h3-4,9H,2,5-8,10-11H2,1H3,(H,16,21)/p+1
InChIKeyDLAGDHPOWIYYQJ-UHFFFAOYSA-O
MW308.43 g/mol
LogP0.01
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide

4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide (PubChem CID 4742430) has the molecular formula C15H22N3O2S+ and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
PubChem CID4742430
Molecular FormulaC15H22N3O2S+
Molecular Weight308.43 g/mol
Exact Mass308.14
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
SMILESCCNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H21N3O2S/c1-2-16-15(21)18-7-5-17(6-8-18)10-12-3-4-13-14(9-12)20-11-19-13/h3-4,9H,2,5-8,10-11H2,1H3,(H,16,21)/p+1
InChIKeyDLAGDHPOWIYYQJ-UHFFFAOYSA-O
XLogP0.01
TPSA38.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide
CID 7099607
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide
CID 11917842
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione
CID 2455028
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-tert-butylphenyl)methanone
CID 7297614
1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium
CID 4742029
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
CID 6964019
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-propan-2-ylphenyl)methanone
CID 4748705
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1,2-oxazol-5-yl)methanone
CID 9284556

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide (CID 4742430) is 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide is CCNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide?
The InChIKey is DLAGDHPOWIYYQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3O2S/c1-2-16-15(21)18-7-5-17(6-8-18)10-12-3-4-13-14(9-12)20-11-19-13/h3-4,9H,2,5-8,10-11H2,1H3,(H,16,21)/p+1.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide has a molecular weight of 308.43 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 4742430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).