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

C8H12BrN3OS — CID 76929374

IUPAC2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide
SMILESCN(CC(N)=NO)Cc1sccc1Br
InChIInChI=1S/C8H12BrN3OS/c1-12(5-8(10)11-13)4-7-6(9)2-3-14-7/h2-3,13H,4-5H2,1H3,(H2,10,11)
InChIKeyGEUVTLJWSNXWIG-UHFFFAOYSA-N
MW278.17 g/mol
LogP1.69
Rot. Bonds4

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

2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide (PubChem CID 76929374) has the molecular formula C8H12BrN3OS and a molecular weight of 278.17 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide
PubChem CID76929374
Molecular FormulaC8H12BrN3OS
Molecular Weight278.17 g/mol
Exact Mass276.99
IUPAC Name2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide
SMILESCN(CC(N)=NO)Cc1sccc1Br
InChIInChI=1S/C8H12BrN3OS/c1-12(5-8(10)11-13)4-7-6(9)2-3-14-7/h2-3,13H,4-5H2,1H3,(H2,10,11)
InChIKeyGEUVTLJWSNXWIG-UHFFFAOYSA-N
XLogP1.69
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 51.69
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-[(5-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76873746
N-[(3-bromothiophen-2-yl)methyl]-N-methylpropan-1-amine
CID 48542145
N-[(3-bromothiophen-2-yl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 63456654
N-[(3-bromothiophen-2-yl)methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 63864670
N-[(3-bromothiophen-2-yl)methyl]-1-cyclopentyl-N-methylmethanamine
CID 55211598
N-[(3-bromothiophen-2-yl)methyl]-N-methyl-1-(4-methyl-1,3-thiazol-5-yl)methanamine
CID 63823450
2-N-[(3-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine
CID 119924744
N-[(3-bromothiophen-2-yl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63207619
2-[(2-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76873732
2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 103038141
4-[(3-bromothiophen-2-yl)methoxy]-N'-hydroxy-3,5-dimethylbenzenecarboximidamide
CID 77068888
2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine
CID 78931918

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide (CID 76929374) is 2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide is CN(CC(N)=NO)Cc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide?
The InChIKey is GEUVTLJWSNXWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3OS/c1-12(5-8(10)11-13)4-7-6(9)2-3-14-7/h2-3,13H,4-5H2,1H3,(H2,10,11).
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide?
2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide has a molecular weight of 278.17 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxyethanimidamide is sourced from PubChem (CID 76929374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).