2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide

C15H13BrN2O2S — CID 107279997

IUPAC2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C15H13BrN2O2S/c16-12-7-9(1-3-11(12)15(17)18)21-10-2-4-13-14(8-10)20-6-5-19-13/h1-4,7-8H,5-6H2,(H3,17,18)
InChIKeyHRTXAWHPYDDUMD-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.66
Rot. Bonds3

About 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide

2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide (PubChem CID 107279997) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide
PubChem CID107279997
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C15H13BrN2O2S/c16-12-7-9(1-3-11(12)15(17)18)21-10-2-4-13-14(8-10)20-6-5-19-13/h1-4,7-8H,5-6H2,(H3,17,18)
InChIKeyHRTXAWHPYDDUMD-UHFFFAOYSA-N
XLogP3.66
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(3-bromophenyl)sulfanylbenzenecarboximidamide
CID 107279964
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide
CID 115478457
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide
CID 115490183
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide
CID 115478465
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide
CID 107551904
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzenecarboximidamide
CID 115478483
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide
CID 115479801
3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273
1-[4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanone
CID 82954033
4-(3-bromophenyl)sulfanyl-2-chlorobenzenecarboximidamide
CID 55152641
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478265
(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478530

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide (CID 107279997) is 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2ccc3c(c2)OCCO3)cc1Br.
What is the InChIKey of 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide?
The InChIKey is HRTXAWHPYDDUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c16-12-7-9(1-3-11(12)15(17)18)21-10-2-4-13-14(8-10)20-6-5-19-13/h1-4,7-8H,5-6H2,(H3,17,18).
What are the key properties of 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide?
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide has a molecular weight of 365.25 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 107279997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).