N-cyano-1,1-dioxothiolane-3-carboxamide

C6H8N2O3S — CID 79195189

IUPACN-cyano-1,1-dioxothiolane-3-carboxamide
SMILESN#CNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H8N2O3S/c7-4-8-6(9)5-1-2-12(10,11)3-5/h5H,1-3H2,(H,8,9)
InChIKeyUMRPOIOLPSUPKK-UHFFFAOYSA-N
MW188.21 g/mol
LogP-0.98
Rot. Bonds1

About N-cyano-1,1-dioxothiolane-3-carboxamide

N-cyano-1,1-dioxothiolane-3-carboxamide (PubChem CID 79195189) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is N-cyano-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-cyano-1,1-dioxothiolane-3-carboxamide
PubChem CID79195189
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC NameN-cyano-1,1-dioxothiolane-3-carboxamide
SMILESN#CNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H8N2O3S/c7-4-8-6(9)5-1-2-12(10,11)3-5/h5H,1-3H2,(H,8,9)
InChIKeyUMRPOIOLPSUPKK-UHFFFAOYSA-N
XLogP-0.98
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64904761
N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 62867245
(3R)-N',N'-dimethyl-1,1-dioxothiolane-3-carbohydrazide
CID 9092671
N-cyanocyclooctanecarboxamide
CID 79194342
N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide
CID 60674718
3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile
CID 64905584
N-(4-hydroxycyclohexyl)-1,1-dioxothiolane-3-carboxamide
CID 43392962
N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 79194937
N-[(1-hydroxycyclobutyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 115668925
N-cyanothiane-4-carboxamide
CID 164664168
N-cyclopentyloxy-1,1-dioxothiolane-3-carboxamide
CID 83201861
1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide
CID 64997033

Frequently Asked Questions

What is the IUPAC name of N-cyano-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-cyano-1,1-dioxothiolane-3-carboxamide (CID 79195189) is N-cyano-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-cyano-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-cyano-1,1-dioxothiolane-3-carboxamide is N#CNC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-cyano-1,1-dioxothiolane-3-carboxamide?
The InChIKey is UMRPOIOLPSUPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c7-4-8-6(9)5-1-2-12(10,11)3-5/h5H,1-3H2,(H,8,9).
What are the key properties of N-cyano-1,1-dioxothiolane-3-carboxamide?
N-cyano-1,1-dioxothiolane-3-carboxamide has a molecular weight of 188.21 g/mol, XLogP of -0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 79195189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).