[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione

C18H19N3O2S — CID 134106756

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione
SMILESS=C(c1ccccn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19N3O2S/c24-18(15-3-1-2-6-19-15)21-9-7-20(8-10-21)12-14-4-5-16-17(11-14)23-13-22-16/h1-6,11H,7-10,12-13H2
InChIKeyODPYDFQSBSRRPK-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.30
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione (PubChem CID 134106756) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione
PubChem CID134106756
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione
SMILESS=C(c1ccccn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19N3O2S/c24-18(15-3-1-2-6-19-15)21-9-7-20(8-10-21)12-14-4-5-16-17(11-14)23-13-22-16/h1-6,11H,7-10,12-13H2
InChIKeyODPYDFQSBSRRPK-UHFFFAOYSA-N
XLogP2.30
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
CID 90506048
(NZ)-N-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethylidene]hydroxylamine
CID 44613135
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109201545

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione (CID 134106756) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione is S=C(c1ccccn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione?
The InChIKey is ODPYDFQSBSRRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c24-18(15-3-1-2-6-19-15)21-9-7-20(8-10-21)12-14-4-5-16-17(11-14)23-13-22-16/h1-6,11H,7-10,12-13H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione has a molecular weight of 341.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione is sourced from PubChem (CID 134106756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).