4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide

C14H16BrN3OS — CID 76910054

IUPAC4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccc(C(N)=NO)cc1)Cc1csc(Br)c1
InChIInChI=1S/C14H16BrN3OS/c1-18(8-11-6-13(15)20-9-11)7-10-2-4-12(5-3-10)14(16)17-19/h2-6,9,19H,7-8H2,1H3,(H2,16,17)
InChIKeyDBTIXQQKNLPVPD-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.24
Rot. Bonds5

About 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide

4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 76910054) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID76910054
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccc(C(N)=NO)cc1)Cc1csc(Br)c1
InChIInChI=1S/C14H16BrN3OS/c1-18(8-11-6-13(15)20-9-11)7-10-2-4-12(5-3-10)14(16)17-19/h2-6,9,19H,7-8H2,1H3,(H2,16,17)
InChIKeyDBTIXQQKNLPVPD-UHFFFAOYSA-N
XLogP3.24
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.24
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

3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76910058
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994242
4-[[ethyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 43263456
3-[(5-bromothiophen-3-yl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910061
2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid
CID 105345828
4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 54987161
4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one
CID 62035991
1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine
CID 79706654
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-fluorobenzohydrazide
CID 107458562
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridin-2-amine
CID 62464675
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482544
4-[(3-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 79700948

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide (CID 76910054) is 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide is CN(Cc1ccc(C(N)=NO)cc1)Cc1csc(Br)c1.
What is the InChIKey of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is DBTIXQQKNLPVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-18(8-11-6-13(15)20-9-11)7-10-2-4-12(5-3-10)14(16)17-19/h2-6,9,19H,7-8H2,1H3,(H2,16,17).
What are the key properties of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 354.27 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76910054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).