3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide

C9H14BrN3OS — CID 76910166

IUPAC3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CCC(N)=NO)Cc1cc(Br)cs1
InChIInChI=1S/C9H14BrN3OS/c1-13(3-2-9(11)12-14)5-8-4-7(10)6-15-8/h4,6,14H,2-3,5H2,1H3,(H2,11,12)
InChIKeyFIWPAUZNGSTWAT-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.08
Rot. Bonds5

About 3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide

3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide (PubChem CID 76910166) has the molecular formula C9H14BrN3OS and a molecular weight of 292.20 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide
PubChem CID76910166
Molecular FormulaC9H14BrN3OS
Molecular Weight292.20 g/mol
Exact Mass291.00
IUPAC Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CCC(N)=NO)Cc1cc(Br)cs1
InChIInChI=1S/C9H14BrN3OS/c1-13(3-2-9(11)12-14)5-8-4-7(10)6-15-8/h4,6,14H,2-3,5H2,1H3,(H2,11,12)
InChIKeyFIWPAUZNGSTWAT-UHFFFAOYSA-N
XLogP2.08
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.08
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

1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine
CID 76944247
1-(4-bromophenyl)-3-[(4-bromothiophen-2-yl)methyl-methylamino]propan-1-one
CID 63482092
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482544
1-(4-bromophenyl)-N'-[(4-bromothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine
CID 62618426
2-[(4-bromothiophen-2-yl)methyl-methylamino]acetaldehyde
CID 62053063
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one
CID 62629185
3-[(4-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanehydrazide
CID 63584163
4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 61416205
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-chlorophenyl)propan-1-one
CID 62642965
N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine
CID 81079439
5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid
CID 65255143

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide (CID 76910166) is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide is CN(CCC(N)=NO)Cc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide?
The InChIKey is FIWPAUZNGSTWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3OS/c1-13(3-2-9(11)12-14)5-8-4-7(10)6-15-8/h4,6,14H,2-3,5H2,1H3,(H2,11,12).
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide?
3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide has a molecular weight of 292.20 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76910166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).