3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide

C15H12BrN3OS — CID 82787052

IUPAC3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Sc2cc3ccccc3[nH]2)c(Br)c1
InChIInChI=1S/C15H12BrN3OS/c16-11-7-10(15(17)19-20)5-6-13(11)21-14-8-9-3-1-2-4-12(9)18-14/h1-8,18,20H,(H2,17,19)
InChIKeyCAUUTLAVBMMGMV-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.18
Rot. Bonds3

About 3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide

3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide (PubChem CID 82787052) has the molecular formula C15H12BrN3OS and a molecular weight of 362.25 g/mol. Its IUPAC name is 3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide
PubChem CID82787052
Molecular FormulaC15H12BrN3OS
Molecular Weight362.25 g/mol
Exact Mass360.99
IUPAC Name3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Sc2cc3ccccc3[nH]2)c(Br)c1
InChIInChI=1S/C15H12BrN3OS/c16-11-7-10(15(17)19-20)5-6-13(11)21-14-8-9-3-1-2-4-12(9)18-14/h1-8,18,20H,(H2,17,19)
InChIKeyCAUUTLAVBMMGMV-UHFFFAOYSA-N
XLogP4.18
TPSA74.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(2-fluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82798618
3-bromo-N'-hydroxy-4-thiophen-2-ylsulfanylbenzenecarboximidamide
CID 82800208
3-bromo-4-(4-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799463
1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone
CID 82971388
3-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 2756972
3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide
CID 82799691
3-bromo-4-cyclohexylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 82799684
3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 82799158
3-bromo-4-chloro-N'-hydroxybenzenecarboximidamide
CID 115565457
3-bromo-4-(1H-indol-2-ylsulfanylmethyl)benzoic acid
CID 102765934
3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 82787169
2-amino-3-(1H-indol-2-ylsulfanyl)benzenesulfonamide
CID 115993142

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide (CID 82787052) is 3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide is N/C(=N/O)c1ccc(Sc2cc3ccccc3[nH]2)c(Br)c1.
What is the InChIKey of 3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide?
The InChIKey is CAUUTLAVBMMGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3OS/c16-11-7-10(15(17)19-20)5-6-13(11)21-14-8-9-3-1-2-4-12(9)18-14/h1-8,18,20H,(H2,17,19).
What are the key properties of 3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide?
3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide has a molecular weight of 362.25 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-hydroxy-4-(1H-indol-2-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 82787052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).