3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide

C14H16FN3OS — CID 81407925

IUPAC3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
SMILESC[C@H](NCc1ccc(/C(N)=N/O)cc1F)c1cccs1
InChIInChI=1S/C14H16FN3OS/c1-9(13-3-2-6-20-13)17-8-11-5-4-10(7-12(11)15)14(16)18-19/h2-7,9,17,19H,8H2,1H3,(H2,16,18)/t9-/m0/s1
InChIKeyRDRLZOLQYVVSGW-VIFPVBQESA-N
MW293.37 g/mol
LogP2.83
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide (PubChem CID 81407925) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
PubChem CID81407925
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
SMILESC[C@H](NCc1ccc(/C(N)=N/O)cc1F)c1cccs1
InChIInChI=1S/C14H16FN3OS/c1-9(13-3-2-6-20-13)17-8-11-5-4-10(7-12(11)15)14(16)18-19/h2-7,9,17,19H,8H2,1H3,(H2,16,18)/t9-/m0/s1
InChIKeyRDRLZOLQYVVSGW-VIFPVBQESA-N
XLogP2.83
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.83
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

N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81408328
N-[(2-fluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43178818
N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-thiophen-2-ylacetamide
CID 76995398
3-fluoro-N'-hydroxy-4-[(thiophen-2-ylsulfonylamino)methyl]benzenecarboximidamide
CID 76995429
3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031929
3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 106230912
3-fluoro-N'-hydroxy-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarboximidamide
CID 114816592
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161719
N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide
CID 104930166
3-fluoro-4-[[1-(5-methylthiophen-2-yl)ethylamino]methyl]benzamide
CID 61474435
N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide
CID 106789560
2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 28683494

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide (CID 81407925) is 3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide is C[C@H](NCc1ccc(/C(N)=N/O)cc1F)c1cccs1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide?
The InChIKey is RDRLZOLQYVVSGW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16FN3OS/c1-9(13-3-2-6-20-13)17-8-11-5-4-10(7-12(11)15)14(16)18-19/h2-7,9,17,19H,8H2,1H3,(H2,16,18)/t9-/m0/s1.
What are the key properties of 3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide has a molecular weight of 293.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 81407925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).