3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide

C12H18N2O3S — CID 79682395

IUPAC3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide
SMILESNC(=NO)C(CSCC(O)CO)c1ccccc1
InChIInChI=1S/C12H18N2O3S/c13-12(14-17)11(8-18-7-10(16)6-15)9-4-2-1-3-5-9/h1-5,10-11,15-17H,6-8H2,(H2,13,14)
InChIKeyDOAHIRMUMNBDEE-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.60
Rot. Bonds7

About 3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide

3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide (PubChem CID 79682395) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide
PubChem CID79682395
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide
SMILESNC(=NO)C(CSCC(O)CO)c1ccccc1
InChIInChI=1S/C12H18N2O3S/c13-12(14-17)11(8-18-7-10(16)6-15)9-4-2-1-3-5-9/h1-5,10-11,15-17H,6-8H2,(H2,13,14)
InChIKeyDOAHIRMUMNBDEE-UHFFFAOYSA-N
XLogP0.60
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.60
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

4-amino-N'-hydroxy-2-phenylbutanimidamide
CID 141138558
(2R)-3-[(2S)-2-phenylpropyl]sulfanylpropane-1,2-diol
CID 97087748
3-cyclohexylsulfanyl-N'-hydroxy-2-phenylpropanimidamide
CID 77044152
N'-hydroxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanimidamide
CID 115383021
2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide
CID 79682606
N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-phenylpropanimidamide
CID 106161790
N'-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]-2-phenylpropanimidamide
CID 107153079
3-[ethyl(propan-2-yl)amino]-N'-hydroxy-2-phenylpropanimidamide
CID 64538076
3-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxy-2-phenylpropanimidamide
CID 77043799
N'-hydroxy-3-[5-hydroxypentyl(methyl)amino]-2-phenylpropanimidamide
CID 107200128
N'-hydroxy-2-phenyl-3-(1-phenylethylamino)propanimidamide
CID 77043722
N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide
CID 77043819

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide?
The IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide (CID 79682395) is 3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide is NC(=NO)C(CSCC(O)CO)c1ccccc1.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide?
The InChIKey is DOAHIRMUMNBDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c13-12(14-17)11(8-18-7-10(16)6-15)9-4-2-1-3-5-9/h1-5,10-11,15-17H,6-8H2,(H2,13,14).
What are the key properties of 3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide?
3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide has a molecular weight of 270.35 g/mol, XLogP of 0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide is sourced from PubChem (CID 79682395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).