[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione

C23H22BrN2O3S+ — CID 2455028

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione
SMILESS=C(c1ccc(-c2ccc(Br)cc2)o1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H21BrN2O3S/c24-18-4-2-17(3-5-18)19-7-8-21(29-19)23(30)26-11-9-25(10-12-26)14-16-1-6-20-22(13-16)28-15-27-20/h1-8,13H,9-12,14-15H2/p+1
InChIKeyIBMFJOHLDOMDLB-UHFFFAOYSA-O
MW486.41 g/mol
LogP3.51
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione (PubChem CID 2455028) has the molecular formula C23H22BrN2O3S+ and a molecular weight of 486.41 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione
PubChem CID2455028
Molecular FormulaC23H22BrN2O3S+
Molecular Weight486.41 g/mol
Exact Mass485.05
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione
SMILESS=C(c1ccc(-c2ccc(Br)cc2)o1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H21BrN2O3S/c24-18-4-2-17(3-5-18)19-7-8-21(29-19)23(30)26-11-9-25(10-12-26)14-16-1-6-20-22(13-16)28-15-27-20/h1-8,13H,9-12,14-15H2/p+1
InChIKeyIBMFJOHLDOMDLB-UHFFFAOYSA-O
XLogP3.51
TPSA39.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_amide_A(6)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
CID 4742430
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one
CID 4104683
4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide
CID 7099607
[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]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone
CID 4748037
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1,2-oxazol-5-yl)methanone
CID 9284556
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
CID 2530849
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide
CID 11917842
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-tert-butylphenyl)methanone
CID 7297614

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione (CID 2455028) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione is S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione?
The InChIKey is IBMFJOHLDOMDLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21BrN2O3S/c24-18-4-2-17(3-5-18)19-7-8-21(29-19)23(30)26-11-9-25(10-12-26)14-16-1-6-20-22(13-16)28-15-27-20/h1-8,13H,9-12,14-15H2/p+1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione has a molecular weight of 486.41 g/mol, XLogP of 3.51, 4 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)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione is sourced from PubChem (CID 2455028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).