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

C12H16BrN3O3S — CID 114903918

IUPAC4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
SMILESCN(c1cc(Br)ccc1/C(N)=N/O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16BrN3O3S/c1-16(9-4-5-20(18,19)7-9)11-6-8(13)2-3-10(11)12(14)15-17/h2-3,6,9,17H,4-5,7H2,1H3,(H2,14,15)
InChIKeyLVRIYBKRLVTLMV-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.17
Rot. Bonds3

About 4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide

4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide (PubChem CID 114903918) has the molecular formula C12H16BrN3O3S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
PubChem CID114903918
Molecular FormulaC12H16BrN3O3S
Molecular Weight362.25 g/mol
Exact Mass361.01
IUPAC Name4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
SMILESCN(c1cc(Br)ccc1/C(N)=N/O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16BrN3O3S/c1-16(9-4-5-20(18,19)7-9)11-6-8(13)2-3-10(11)12(14)15-17/h2-3,6,9,17H,4-5,7H2,1H3,(H2,14,15)
InChIKeyLVRIYBKRLVTLMV-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

2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114883124
1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone
CID 82966875
4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 114903894
5-bromo-2-[cyclopropyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892387
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-sulfanylbenzamide
CID 107023419
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
CID 107928586
4-bromo-2-(N,4-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 114904027
5-bromo-N'-hydroxy-2-[methyl-(3-methylcyclohexyl)amino]benzenecarboximidamide
CID 114892468
N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82794465
2-amino-5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 60988461
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluorophenyl]ethanone
CID 43424232
5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
CID 65307183

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide (CID 114903918) is 4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide is CN(c1cc(Br)ccc1/C(N)=N/O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is LVRIYBKRLVTLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3S/c1-16(9-4-5-20(18,19)7-9)11-6-8(13)2-3-10(11)12(14)15-17/h2-3,6,9,17H,4-5,7H2,1H3,(H2,14,15).
What are the key properties of 4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide?
4-bromo-2-[(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 4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114903918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).