1-hydroxy-2-(3-methylsulfinylbutyl)guanidine

C6H15N3O2S — CID 104866589

IUPAC1-hydroxy-2-(3-methylsulfinylbutyl)guanidine
SMILESCC(CC/N=C(\N)NO)S(C)=O
InChIInChI=1S/C6H15N3O2S/c1-5(12(2)11)3-4-8-6(7)9-10/h5,10H,3-4H2,1-2H3,(H3,7,8,9)
InChIKeyOPFOPDUSTNJUJM-UHFFFAOYSA-N
MW193.27 g/mol
LogP-0.56
Rot. Bonds4

About 1-hydroxy-2-(3-methylsulfinylbutyl)guanidine

1-hydroxy-2-(3-methylsulfinylbutyl)guanidine (PubChem CID 104866589) has the molecular formula C6H15N3O2S and a molecular weight of 193.27 g/mol. Its IUPAC name is 1-hydroxy-2-(3-methylsulfinylbutyl)guanidine.

Molecular Properties

Compound Name1-hydroxy-2-(3-methylsulfinylbutyl)guanidine
PubChem CID104866589
Molecular FormulaC6H15N3O2S
Molecular Weight193.27 g/mol
Exact Mass193.09
IUPAC Name1-hydroxy-2-(3-methylsulfinylbutyl)guanidine
SMILESCC(CC/N=C(\N)NO)S(C)=O
InChIInChI=1S/C6H15N3O2S/c1-5(12(2)11)3-4-8-6(7)9-10/h5,10H,3-4H2,1-2H3,(H3,7,8,9)
InChIKeyOPFOPDUSTNJUJM-UHFFFAOYSA-N
XLogP-0.56
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 1-hydroxy-2-(3-methylsulfinylbutyl)guanidine?
The IUPAC name of 1-hydroxy-2-(3-methylsulfinylbutyl)guanidine (CID 104866589) is 1-hydroxy-2-(3-methylsulfinylbutyl)guanidine.
What is the SMILES notation for 1-hydroxy-2-(3-methylsulfinylbutyl)guanidine?
The canonical SMILES for 1-hydroxy-2-(3-methylsulfinylbutyl)guanidine is CC(CC/N=C(\N)NO)S(C)=O.
What is the InChIKey of 1-hydroxy-2-(3-methylsulfinylbutyl)guanidine?
The InChIKey is OPFOPDUSTNJUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O2S/c1-5(12(2)11)3-4-8-6(7)9-10/h5,10H,3-4H2,1-2H3,(H3,7,8,9).
What are the key properties of 1-hydroxy-2-(3-methylsulfinylbutyl)guanidine?
1-hydroxy-2-(3-methylsulfinylbutyl)guanidine has a molecular weight of 193.27 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(3-methylsulfinylbutyl)guanidine is sourced from PubChem (CID 104866589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).