3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

C11H18BrN3OS — CID 76919064

IUPAC3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(Cc1cc(Br)cs1)CC(C)C(N)=NO
InChIInChI=1S/C11H18BrN3OS/c1-3-15(5-8(2)11(13)14-16)6-10-4-9(12)7-17-10/h4,7-8,16H,3,5-6H2,1-2H3,(H2,13,14)
InChIKeyJCQYYSIABKBLQF-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.71
Rot. Bonds6

About 3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 76919064) has the molecular formula C11H18BrN3OS and a molecular weight of 320.26 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID76919064
Molecular FormulaC11H18BrN3OS
Molecular Weight320.26 g/mol
Exact Mass319.04
IUPAC Name3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(Cc1cc(Br)cs1)CC(C)C(N)=NO
InChIInChI=1S/C11H18BrN3OS/c1-3-15(5-8(2)11(13)14-16)6-10-4-9(12)7-17-10/h4,7-8,16H,3,5-6H2,1-2H3,(H2,13,14)
InChIKeyJCQYYSIABKBLQF-UHFFFAOYSA-N
XLogP2.71
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.71
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-bromo-2-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910382
3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910383
3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910333
3-[(5-bromothiophen-3-yl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910061
3-[2-(4-bromophenoxy)ethyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910381
1-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-1-methylguanidine
CID 76944247
3-[3-(diethylamino)propyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 102993668
3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910346
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190706
3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 112652360
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2,4-dibromo-N-ethylbenzamide
CID 107940516
3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 76910166

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (CID 76919064) is 3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is CCN(Cc1cc(Br)cs1)CC(C)C(N)=NO.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is JCQYYSIABKBLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3OS/c1-3-15(5-8(2)11(13)14-16)6-10-4-9(12)7-17-10/h4,7-8,16H,3,5-6H2,1-2H3,(H2,13,14).
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 320.26 g/mol, XLogP of 2.71, 6 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-ethylamino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 76919064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).