N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide

C7H10N2O3S2 — CID 79194937

IUPACN-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
SMILESN#CNC(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C7H10N2O3S2/c8-5-9-7(10)3-13-6-1-2-14(11,12)4-6/h6H,1-4H2,(H,9,10)
InChIKeyPEKPEXFYHUQUAV-UHFFFAOYSA-N
MW234.30 g/mol
LogP-0.50
Rot. Bonds3

About N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide

N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide (PubChem CID 79194937) has the molecular formula C7H10N2O3S2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
PubChem CID79194937
Molecular FormulaC7H10N2O3S2
Molecular Weight234.30 g/mol
Exact Mass234.01
IUPAC NameN-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
SMILESN#CNC(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C7H10N2O3S2/c8-5-9-7(10)3-13-6-1-2-14(11,12)4-6/h6H,1-4H2,(H,9,10)
InChIKeyPEKPEXFYHUQUAV-UHFFFAOYSA-N
XLogP-0.50
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 60666980
2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 3094616
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methylcyclohexyl)acetamide
CID 96525545
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103895256
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methoxyethoxy)acetamide
CID 79676127
2-cyclopentylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18777901
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]acetamide
CID 114751648
methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43406890
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide
CID 114631231
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(4-hydroxy-2-methylbutyl)acetamide
CID 66108411
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103750856

Frequently Asked Questions

What is the IUPAC name of N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide?
The IUPAC name of N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide (CID 79194937) is N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide.
What is the SMILES notation for N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide?
The canonical SMILES for N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide is N#CNC(=O)CSC1CCS(=O)(=O)C1.
What is the InChIKey of N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide?
The InChIKey is PEKPEXFYHUQUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S2/c8-5-9-7(10)3-13-6-1-2-14(11,12)4-6/h6H,1-4H2,(H,9,10).
What are the key properties of N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide?
N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide has a molecular weight of 234.30 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide is sourced from PubChem (CID 79194937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).