2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine

C6H13N3O3S — CID 63916146

IUPAC2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine
SMILESN/C(=N\C1CCCS(=O)(=O)C1)NO
InChIInChI=1S/C6H13N3O3S/c7-6(9-10)8-5-2-1-3-13(11,12)4-5/h5,10H,1-4H2,(H3,7,8,9)
InChIKeyXMOFSTRURVMLBR-UHFFFAOYSA-N
MW207.25 g/mol
LogP-1.14
Rot. Bonds1

About 2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine

2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine (PubChem CID 63916146) has the molecular formula C6H13N3O3S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine
PubChem CID63916146
Molecular FormulaC6H13N3O3S
Molecular Weight207.25 g/mol
Exact Mass207.07
IUPAC Name2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine
SMILESN/C(=N\C1CCCS(=O)(=O)C1)NO
InChIInChI=1S/C6H13N3O3S/c7-6(9-10)8-5-2-1-3-13(11,12)4-5/h5,10H,1-4H2,(H3,7,8,9)
InChIKeyXMOFSTRURVMLBR-UHFFFAOYSA-N
XLogP-1.14
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine
CID 62364730
1-hydroxy-2-(4-methylcyclohexyl)guanidine
CID 62481066
2-cyclohexyl-1-(N'-cyclohexylcarbamimidoyl)guanidine
CID 68500912
1-(1,1-dioxothian-3-yl)-2-ethylguanidine
CID 63922578
1-amino-2-cyclohexylguanidine;hydrochloride
CID 91622736
2-cyclohexyl-1-methylsulfonylguanidine
CID 130901012
2-cyclopentyl-1-methoxyguanidine
CID 130567773
(1,1-dioxothian-3-yl)-methylazanide
CID 155624716
3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide
CID 77028702
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide
CID 63175981
1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 64866444

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine?
The IUPAC name of 2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine (CID 63916146) is 2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine.
What is the SMILES notation for 2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine?
The canonical SMILES for 2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine is N/C(=N\C1CCCS(=O)(=O)C1)NO.
What is the InChIKey of 2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine?
The InChIKey is XMOFSTRURVMLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3S/c7-6(9-10)8-5-2-1-3-13(11,12)4-5/h5,10H,1-4H2,(H3,7,8,9).
What are the key properties of 2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine?
2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine has a molecular weight of 207.25 g/mol, XLogP of -1.14, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine is sourced from PubChem (CID 63916146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).