N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide

C13H15N3OS — CID 77029595

IUPACN'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccccc1CNCc1cccs1
InChIInChI=1S/C13H15N3OS/c14-13(16-17)12-6-2-1-4-10(12)8-15-9-11-5-3-7-18-11/h1-7,15,17H,8-9H2,(H2,14,16)
InChIKeyJYXYIXQJCJIFRE-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.13
Rot. Bonds5

About N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide

N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide (PubChem CID 77029595) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide
PubChem CID77029595
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameN'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccccc1CNCc1cccs1
InChIInChI=1S/C13H15N3OS/c14-13(16-17)12-6-2-1-4-10(12)8-15-9-11-5-3-7-18-11/h1-7,15,17H,8-9H2,(H2,14,16)
InChIKeyJYXYIXQJCJIFRE-UHFFFAOYSA-N
XLogP2.13
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.13
H-Bond Donors ≤ 53
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-fluoro-N'-hydroxy-3-[(2-thiophen-2-ylethylamino)methyl]benzenecarboximidamide
CID 107116792
N'-hydroxy-2-(propylaminomethyl)benzenecarboximidamide
CID 77028736
N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030623
N'-hydroxy-2-[(pyridazin-3-ylmethylamino)methyl]benzenecarboximidamide
CID 106896370
2-[[(3-chlorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77030304
2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027172
N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide
CID 114155961
2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77113883
2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 106372819
1-naphthalen-1-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17289837
2-[(2-ethoxyethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77025252
2-(aminomethyl)-N'-hydroxybenzenecarboximidamide
CID 22358532

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide (CID 77029595) is N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide is NC(=NO)c1ccccc1CNCc1cccs1.
What is the InChIKey of N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide?
The InChIKey is JYXYIXQJCJIFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c14-13(16-17)12-6-2-1-4-10(12)8-15-9-11-5-3-7-18-11/h1-7,15,17H,8-9H2,(H2,14,16).
What are the key properties of N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide?
N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide has a molecular weight of 261.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77029595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).