4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide

C20H23N3O2S — CID 1315426

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H23N3O2S/c1-15-4-2-3-5-17(15)21-20(26)23-10-8-22(9-11-23)13-16-6-7-18-19(12-16)25-14-24-18/h2-7,12H,8-11,13-14H2,1H3,(H,21,26)
InChIKeyJXZIYADYYNOTOS-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.24
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide

4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide (PubChem CID 1315426) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
PubChem CID1315426
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H23N3O2S/c1-15-4-2-3-5-17(15)21-20(26)23-10-8-22(9-11-23)13-16-6-7-18-19(12-16)25-14-24-18/h2-7,12H,8-11,13-14H2,1H3,(H,21,26)
InChIKeyJXZIYADYYNOTOS-UHFFFAOYSA-N
XLogP3.24
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.24
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-(2-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide (CID 1315426) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide is Cc1ccccc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is JXZIYADYYNOTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-15-4-2-3-5-17(15)21-20(26)23-10-8-22(9-11-23)13-16-6-7-18-19(12-16)25-14-24-18/h2-7,12H,8-11,13-14H2,1H3,(H,21,26).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 369.49 g/mol, XLogP of 3.24, 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-(2-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1315426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).