N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide

C14H23N3O2S — CID 106161790

IUPACN'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide
SMILESCSC(CO)C(C)NCC(/C(N)=N/O)c1ccccc1
InChIInChI=1S/C14H23N3O2S/c1-10(13(9-18)20-2)16-8-12(14(15)17-19)11-6-4-3-5-7-11/h3-7,10,12-13,16,18-19H,8-9H2,1-2H3,(H2,15,17)
InChIKeyMRSFGZQNQBOTGP-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.22
Rot. Bonds8

About N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide

N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide (PubChem CID 106161790) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide
PubChem CID106161790
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC NameN'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide
SMILESCSC(CO)C(C)NCC(/C(N)=N/O)c1ccccc1
InChIInChI=1S/C14H23N3O2S/c1-10(13(9-18)20-2)16-8-12(14(15)17-19)11-6-4-3-5-7-11/h3-7,10,12-13,16,18-19H,8-9H2,1-2H3,(H2,15,17)
InChIKeyMRSFGZQNQBOTGP-UHFFFAOYSA-N
XLogP1.22
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161777
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161778
2-fluoro-N'-hydroxy-3-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161781
5-fluoro-N'-hydroxy-2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161786
3-[(2,2-difluoro-3-hydroxypropyl)amino]-N'-hydroxy-2-phenylpropanimidamide
CID 106177205
3-[2-(4-Fluorophenyl)propylamino]-2-methylsulfanylbutan-1-ol
CID 109983451
3-[2-(4-Fluorophenyl)propylamino]-4-methylsulfanylbutan-1-ol
CID 109983457
N'-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-phenylpropanimidamide
CID 54258493
N'-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-phenylpropanimidamide
CID 13207804
N'-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-phenylpropanimidamide
CID 64537481
N'-hydroxy-3-(3-hydroxypropylamino)-2-phenylpropanimidamide
CID 64537894
N'-hydroxy-3-(1-hydroxypropan-2-ylamino)-2-phenylpropanimidamide
CID 64538101

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide?
The IUPAC name of N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide (CID 106161790) is N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide is CSC(CO)C(C)NCC(/C(N)=N/O)c1ccccc1.
What is the InChIKey of N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide?
The InChIKey is MRSFGZQNQBOTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-10(13(9-18)20-2)16-8-12(14(15)17-19)11-6-4-3-5-7-11/h3-7,10,12-13,16,18-19H,8-9H2,1-2H3,(H2,15,17).
What are the key properties of N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide?
N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide has a molecular weight of 297.42 g/mol, XLogP of 1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide is sourced from PubChem (CID 106161790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).