N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide

C16H19N3OS — CID 77026378

IUPACN'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNCCSc2ccccc2)cc1
InChIInChI=1S/C16H19N3OS/c17-16(19-20)14-8-6-13(7-9-14)12-18-10-11-21-15-4-2-1-3-5-15/h1-9,18,20H,10-12H2,(H2,17,19)
InChIKeyAQNSROHBLLHGRX-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.66
Rot. Bonds7

About N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide

N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide (PubChem CID 77026378) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide
PubChem CID77026378
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC NameN'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNCCSc2ccccc2)cc1
InChIInChI=1S/C16H19N3OS/c17-16(19-20)14-8-6-13(7-9-14)12-18-10-11-21-15-4-2-1-3-5-15/h1-9,18,20H,10-12H2,(H2,17,19)
InChIKeyAQNSROHBLLHGRX-UHFFFAOYSA-N
XLogP2.66
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-(anilinomethyl)-N'-hydroxybenzenecarboximidamide
CID 77025269
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
CID 60664698
4-[(2-butoxyethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031227
N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide
CID 77025588
2-phenylsulfanyl-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437612
N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide
CID 106222313
4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77029990
N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine
CID 112732606
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859
2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol
CID 103603306
N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide
CID 77030088
N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide
CID 113478920

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide (CID 77026378) is N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide is NC(=NO)c1ccc(CNCCSc2ccccc2)cc1.
What is the InChIKey of N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide?
The InChIKey is AQNSROHBLLHGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c17-16(19-20)14-8-6-13(7-9-14)12-18-10-11-21-15-4-2-1-3-5-15/h1-9,18,20H,10-12H2,(H2,17,19).
What are the key properties of N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide?
N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide has a molecular weight of 301.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77026378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).