2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide

C13H13BrClN3OS — CID 107278624

IUPAC2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccc(Cl)s1)c1ccc(/C(N)=N/O)c(Br)c1
InChIInChI=1S/C13H13BrClN3OS/c1-18(7-9-3-5-12(15)20-9)8-2-4-10(11(14)6-8)13(16)17-19/h2-6,19H,7H2,1H3,(H2,16,17)
InChIKeyPBQAOGIGXOSSSU-UHFFFAOYSA-N
MW374.69 g/mol
LogP3.89
Rot. Bonds4

About 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide

2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide (PubChem CID 107278624) has the molecular formula C13H13BrClN3OS and a molecular weight of 374.69 g/mol. Its IUPAC name is 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
PubChem CID107278624
Molecular FormulaC13H13BrClN3OS
Molecular Weight374.69 g/mol
Exact Mass372.97
IUPAC Name2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccc(Cl)s1)c1ccc(/C(N)=N/O)c(Br)c1
InChIInChI=1S/C13H13BrClN3OS/c1-18(7-9-3-5-12(15)20-9)8-2-4-10(11(14)6-8)13(16)17-19/h2-6,19H,7H2,1H3,(H2,16,17)
InChIKeyPBQAOGIGXOSSSU-UHFFFAOYSA-N
XLogP3.89
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 53.89
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N'-hydroxy-4-[methyl-[(2-methylphenyl)methyl]amino]benzenecarboximidamide
CID 107278600
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 61442073
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929819
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid
CID 62136632
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81286314
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76904227
2-bromo-N'-hydroxy-4-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
CID 107278742
2-bromo-N'-hydroxy-4-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 107278810
4-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
CID 61438708
4-[bis(2-methylpropyl)amino]-2-bromo-N'-hydroxybenzenecarboximidamide
CID 107278596
4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
CID 78934665
5-N-[(5-chlorothiophen-2-yl)methyl]-5-N-methylpyridine-3,5-diamine
CID 104533337

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide (CID 107278624) is 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide is CN(Cc1ccc(Cl)s1)c1ccc(/C(N)=N/O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is PBQAOGIGXOSSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3OS/c1-18(7-9-3-5-12(15)20-9)8-2-4-10(11(14)6-8)13(16)17-19/h2-6,19H,7H2,1H3,(H2,16,17).
What are the key properties of 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide?
2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 374.69 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107278624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).