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

C21H33N3O2S — CID 3192015

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
SMILESCCCCCCCCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H33N3O2S/c1-2-3-4-5-6-7-10-22-21(27)24-13-11-23(12-14-24)16-18-8-9-19-20(15-18)26-17-25-19/h8-9,15H,2-7,10-14,16-17H2,1H3,(H,22,27)
InChIKeyMPKASMWPKQDYHX-UHFFFAOYSA-N
MW391.58 g/mol
LogP3.77
Rot. Bonds9

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

4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide (PubChem CID 3192015) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
PubChem CID3192015
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
SMILESCCCCCCCCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H33N3O2S/c1-2-3-4-5-6-7-10-22-21(27)24-13-11-23(12-14-24)16-18-8-9-19-20(15-18)26-17-25-19/h8-9,15H,2-7,10-14,16-17H2,1H3,(H,22,27)
InChIKeyMPKASMWPKQDYHX-UHFFFAOYSA-N
XLogP3.77
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111188918
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 2957736
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide
CID 108525881
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate
CID 19655368
1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine
CID 17375846
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide (CID 3192015) is 4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide is CCCCCCCCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide?
The InChIKey is MPKASMWPKQDYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-2-3-4-5-6-7-10-22-21(27)24-13-11-23(12-14-24)16-18-8-9-19-20(15-18)26-17-25-19/h8-9,15H,2-7,10-14,16-17H2,1H3,(H,22,27).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide has a molecular weight of 391.58 g/mol, XLogP of 3.77, 9 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-octylpiperazine-1-carbothioamide is sourced from PubChem (CID 3192015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).