1,1-dioxothiolane-3-carboximidamide

C5H10N2O2S — CID 61057340

IUPAC1,1-dioxothiolane-3-carboximidamide
SMILES[H]/N=C(\N)C1CCS(=O)(=O)C1
InChIInChI=1S/C5H10N2O2S/c6-5(7)4-1-2-10(8,9)3-4/h4H,1-3H2,(H3,6,7)
InChIKeyMHSIMOIQHWRGNR-UHFFFAOYSA-N
MW162.21 g/mol
LogP-0.64
Rot. Bonds1

About 1,1-dioxothiolane-3-carboximidamide

1,1-dioxothiolane-3-carboximidamide (PubChem CID 61057340) has the molecular formula C5H10N2O2S and a molecular weight of 162.21 g/mol. Its IUPAC name is 1,1-dioxothiolane-3-carboximidamide.

Molecular Properties

Compound Name1,1-dioxothiolane-3-carboximidamide
PubChem CID61057340
Molecular FormulaC5H10N2O2S
Molecular Weight162.21 g/mol
Exact Mass162.05
IUPAC Name1,1-dioxothiolane-3-carboximidamide
SMILES[H]/N=C(\N)C1CCS(=O)(=O)C1
InChIInChI=1S/C5H10N2O2S/c6-5(7)4-1-2-10(8,9)3-4/h4H,1-3H2,(H3,6,7)
InChIKeyMHSIMOIQHWRGNR-UHFFFAOYSA-N
XLogP-0.64
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide
CID 115337478
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
2-[(1,1-dioxothian-4-yl)-methylamino]ethanimidamide
CID 164654850
2-(1,1-dioxothian-3-yl)-2-fluoroethanimidamide
CID 115025790
N-[(1-hydroxycyclobutyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 115668925
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide
CID 54914693
N-cyclopentyloxy-1,1-dioxothiolane-3-carboxamide
CID 83201861
N-(dicyclopropylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 49343158
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide
CID 65252742
thiane-4-carboximidamide
CID 83677490
2-cyclobutyl-1-(1,1-dioxothiolan-3-yl)ethanone
CID 115336272
N-cyano-1,1-dioxothiolane-3-carboxamide
CID 79195189

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothiolane-3-carboximidamide?
The IUPAC name of 1,1-dioxothiolane-3-carboximidamide (CID 61057340) is 1,1-dioxothiolane-3-carboximidamide.
What is the SMILES notation for 1,1-dioxothiolane-3-carboximidamide?
The canonical SMILES for 1,1-dioxothiolane-3-carboximidamide is [H]/N=C(\N)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxothiolane-3-carboximidamide?
The InChIKey is MHSIMOIQHWRGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2S/c6-5(7)4-1-2-10(8,9)3-4/h4H,1-3H2,(H3,6,7).
What are the key properties of 1,1-dioxothiolane-3-carboximidamide?
1,1-dioxothiolane-3-carboximidamide has a molecular weight of 162.21 g/mol, XLogP of -0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothiolane-3-carboximidamide is sourced from PubChem (CID 61057340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).