2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide

C6H14N2O3S — CID 79682607

IUPAC2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide
SMILESCC(SCC(O)CO)C(N)=NO
InChIInChI=1S/C6H14N2O3S/c1-4(6(7)8-11)12-3-5(10)2-9/h4-5,9-11H,2-3H2,1H3,(H2,7,8)
InChIKeyKJLZVPBCIJYLRB-UHFFFAOYSA-N
MW194.26 g/mol
LogP-0.79
Rot. Bonds5

About 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide

2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide (PubChem CID 79682607) has the molecular formula C6H14N2O3S and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide
PubChem CID79682607
Molecular FormulaC6H14N2O3S
Molecular Weight194.26 g/mol
Exact Mass194.07
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide
SMILESCC(SCC(O)CO)C(N)=NO
InChIInChI=1S/C6H14N2O3S/c1-4(6(7)8-11)12-3-5(10)2-9/h4-5,9-11H,2-3H2,1H3,(H2,7,8)
InChIKeyKJLZVPBCIJYLRB-UHFFFAOYSA-N
XLogP-0.79
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 5-0.79
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide (CID 79682607) is 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide is CC(SCC(O)CO)C(N)=NO.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide?
The InChIKey is KJLZVPBCIJYLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O3S/c1-4(6(7)8-11)12-3-5(10)2-9/h4-5,9-11H,2-3H2,1H3,(H2,7,8).
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide?
2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide has a molecular weight of 194.26 g/mol, XLogP of -0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide is sourced from PubChem (CID 79682607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).