4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione

C17H14BrN3O2S — CID 87177926

IUPAC4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione
SMILESNC1=NC(c2cccc(Br)c2)(c2ccc3c(c2)OCCO3)NC1=S
InChIInChI=1S/C17H14BrN3O2S/c18-12-3-1-2-10(8-12)17(20-15(19)16(24)21-17)11-4-5-13-14(9-11)23-7-6-22-13/h1-5,8-9H,6-7H2,(H2,19,20)(H,21,24)
InChIKeyBIUMDDMMPKOXTP-UHFFFAOYSA-N
MW404.29 g/mol
LogP2.71
Rot. Bonds2

About 4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione

4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione (PubChem CID 87177926) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is 4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione.

Molecular Properties

Compound Name4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione
PubChem CID87177926
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione
SMILESNC1=NC(c2cccc(Br)c2)(c2ccc3c(c2)OCCO3)NC1=S
InChIInChI=1S/C17H14BrN3O2S/c18-12-3-1-2-10(8-12)17(20-15(19)16(24)21-17)11-4-5-13-14(9-11)23-7-6-22-13/h1-5,8-9H,6-7H2,(H2,19,20)(H,21,24)
InChIKeyBIUMDDMMPKOXTP-UHFFFAOYSA-N
XLogP2.71
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091256
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
CID 59596313
5-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazole-2,4-diamine
CID 143168792
11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 2724769
6'-bromo-4-methylspiro[1H-imidazole-2,4'-2,3-dihydrochromene]-5-thione
CID 86667268
11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene
CID 6420336
4-(3-bromophenyl)-N-methyloxan-4-amine
CID 83693917
CID 87785111
CID 87785111
N-(3-bromophenyl)-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 108987680
1-(3-bromophenyl)cyclopropan-1-amine
CID 11127564
(3R)-3-(3-bromophenyl)-3-methylmorpholine
CID 96926768
4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine
CID 19146453

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione?
The IUPAC name of 4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione (CID 87177926) is 4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione.
What is the SMILES notation for 4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione?
The canonical SMILES for 4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione is NC1=NC(c2cccc(Br)c2)(c2ccc3c(c2)OCCO3)NC1=S.
What is the InChIKey of 4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione?
The InChIKey is BIUMDDMMPKOXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c18-12-3-1-2-10(8-12)17(20-15(19)16(24)21-17)11-4-5-13-14(9-11)23-7-6-22-13/h1-5,8-9H,6-7H2,(H2,19,20)(H,21,24).
What are the key properties of 4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione?
4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione has a molecular weight of 404.29 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-thione is sourced from PubChem (CID 87177926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).