4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide

C10H14N2O3S — CID 79683151

IUPAC4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(SCC(O)CO)cc1
InChIInChI=1S/C10H14N2O3S/c11-10(12-15)7-1-3-9(4-2-7)16-6-8(14)5-13/h1-4,8,13-15H,5-6H2,(H2,11,12)
InChIKeyVRXYNDAEGUYFCR-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.23
Rot. Bonds5

About 4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide

4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide (PubChem CID 79683151) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide
PubChem CID79683151
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(SCC(O)CO)cc1
InChIInChI=1S/C10H14N2O3S/c11-10(12-15)7-1-3-9(4-2-7)16-6-8(14)5-13/h1-4,8,13-15H,5-6H2,(H2,11,12)
InChIKeyVRXYNDAEGUYFCR-UHFFFAOYSA-N
XLogP0.23
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.23
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

N'-hydroxy-4-(2-methylpropylsulfanyl)benzenecarboximidamide
CID 43125829
2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide
CID 79682606
2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 79682498
N'-hydroxy-4-(1-hydroxyethyl)benzenecarboximidamide
CID 123169234
N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
CID 43125837
N'-hydroxy-4-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 135407879
3-(2,3-dihydroxypropylsulfanyl)-N'-hydroxy-2-phenylpropanimidamide
CID 79682395
3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 77112739
3-(2,3-dihydroxypropylamino)-N'-hydroxybenzenecarboximidamide
CID 86661514
3-(4-propylsulfonylphenyl)sulfanylpropane-1,2-diol
CID 79682734
2-bromo-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 107279885
N'-hydroxy-4-(2-methylpropyl)benzenecarboximidamide
CID 96670524

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide (CID 79683151) is 4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(SCC(O)CO)cc1.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is VRXYNDAEGUYFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c11-10(12-15)7-1-3-9(4-2-7)16-6-8(14)5-13/h1-4,8,13-15H,5-6H2,(H2,11,12).
What are the key properties of 4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide?
4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 242.30 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylsulfanyl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 79683151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).