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

C14H17N3OS — CID 81408328

IUPACN'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
SMILESC[C@H](NCc1ccc(/C(N)=N/O)cc1)c1cccs1
InChIInChI=1S/C14H17N3OS/c1-10(13-3-2-8-19-13)16-9-11-4-6-12(7-5-11)14(15)17-18/h2-8,10,16,18H,9H2,1H3,(H2,15,17)/t10-/m0/s1
InChIKeyMFGCVENQPGMLMA-JTQLQIEISA-N
MW275.38 g/mol
LogP2.69
Rot. Bonds5

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

N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide (PubChem CID 81408328) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
PubChem CID81408328
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameN'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
SMILESC[C@H](NCc1ccc(/C(N)=N/O)cc1)c1cccs1
InChIInChI=1S/C14H17N3OS/c1-10(13-3-2-8-19-13)16-9-11-4-6-12(7-5-11)14(15)17-18/h2-8,10,16,18H,9H2,1H3,(H2,15,17)/t10-/m0/s1
InChIKeyMFGCVENQPGMLMA-JTQLQIEISA-N
XLogP2.69
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.69
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

3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81407925
N'-hydroxy-2-methoxy-4-[(1-thiophen-2-ylethylamino)methyl]benzenecarboximidamide
CID 106789560
N-benzyl-1-thiophen-2-ylethanamine
CID 43177509
N-[(4-methoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43178109
N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 77029668
N'-hydroxy-4-(2-methylpropyl)benzenecarboximidamide
CID 96670524
(1S)-N-[(3,5-dimethylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398150
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 28683372
4-[[1-(diethylamino)propan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77032034
N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide
CID 77030088
(1R)-1-thiophen-2-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 29045722
4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032610

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide (CID 81408328) is N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide is C[C@H](NCc1ccc(/C(N)=N/O)cc1)c1cccs1.
What is the InChIKey of N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide?
The InChIKey is MFGCVENQPGMLMA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10(13-3-2-8-19-13)16-9-11-4-6-12(7-5-11)14(15)17-18/h2-8,10,16,18H,9H2,1H3,(H2,15,17)/t10-/m0/s1.
What are the key properties of N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide?
N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide has a molecular weight of 275.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 81408328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).