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

C15H21N3O2S — CID 773148

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(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)
InChIKeyDLAGDHPOWIYYQJ-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.43
Rot. Bonds3

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

4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide (PubChem CID 773148) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide
PubChem CID773148
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(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)
InChIKeyDLAGDHPOWIYYQJ-UHFFFAOYSA-N
XLogP1.43
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide (CID 773148) is 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide is CCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide?
The InChIKey is DLAGDHPOWIYYQJ-UHFFFAOYSA-N. 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).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide has a molecular weight of 307.42 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 773148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).