2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide

C12H16BrN3O3S — CID 114883124

IUPAC2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
SMILESCN(c1cccc(Br)c1/C(N)=N/O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16BrN3O3S/c1-16(8-5-6-20(18,19)7-8)10-4-2-3-9(13)11(10)12(14)15-17/h2-4,8,17H,5-7H2,1H3,(H2,14,15)
InChIKeyYOXHAOWVHTWHRU-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.17
Rot. Bonds3

About 2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide

2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide (PubChem CID 114883124) has the molecular formula C12H16BrN3O3S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
PubChem CID114883124
Molecular FormulaC12H16BrN3O3S
Molecular Weight362.25 g/mol
Exact Mass361.01
IUPAC Name2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
SMILESCN(c1cccc(Br)c1/C(N)=N/O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16BrN3O3S/c1-16(8-5-6-20(18,19)7-8)10-4-2-3-9(13)11(10)12(14)15-17/h2-4,8,17H,5-7H2,1H3,(H2,14,15)
InChIKeyYOXHAOWVHTWHRU-UHFFFAOYSA-N
XLogP1.17
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114903918
2-bromo-N'-hydroxy-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
CID 114883244
2-bromo-N'-hydroxy-6-[methyl-(2-methylcyclohexyl)amino]benzenecarboximidamide
CID 114883200
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone
CID 43648808
2-bromo-6-[cyclobutylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114883247
1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone
CID 82966875
N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82794465
2-chloro-N'-hydroxy-6-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarboximidamide
CID 76945394
2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114883174
2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 114881958
2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 114883197
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypentanimidamide
CID 54966234

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide (CID 114883124) is 2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide is CN(c1cccc(Br)c1/C(N)=N/O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is YOXHAOWVHTWHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3S/c1-16(8-5-6-20(18,19)7-8)10-4-2-3-9(13)11(10)12(14)15-17/h2-4,8,17H,5-7H2,1H3,(H2,14,15).
What are the key properties of 2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide?
2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 362.25 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114883124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).