N-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide

C6H9N3O3S — CID 130582079

IUPACN-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide
SMILESCS(C)(=O)=NC(=O)C(=O)NCC#N
InChIInChI=1S/C6H9N3O3S/c1-13(2,12)9-6(11)5(10)8-4-3-7/h4H2,1-2H3,(H,8,10)
InChIKeyBMFUICDENZRYDW-UHFFFAOYSA-N
MW203.22 g/mol
LogP-1.12
Rot. Bonds1

About N-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide

N-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide (PubChem CID 130582079) has the molecular formula C6H9N3O3S and a molecular weight of 203.22 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide
PubChem CID130582079
Molecular FormulaC6H9N3O3S
Molecular Weight203.22 g/mol
Exact Mass203.04
IUPAC NameN-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide
SMILESCS(C)(=O)=NC(=O)C(=O)NCC#N
InChIInChI=1S/C6H9N3O3S/c1-13(2,12)9-6(11)5(10)8-4-3-7/h4H2,1-2H3,(H,8,10)
InChIKeyBMFUICDENZRYDW-UHFFFAOYSA-N
XLogP-1.12
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide?
The IUPAC name of N-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide (CID 130582079) is N-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide is CS(C)(=O)=NC(=O)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide?
The InChIKey is BMFUICDENZRYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3S/c1-13(2,12)9-6(11)5(10)8-4-3-7/h4H2,1-2H3,(H,8,10).
What are the key properties of N-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide?
N-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide has a molecular weight of 203.22 g/mol, XLogP of -1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-[dimethyl(oxo)-λ6-sulfanylidene]oxamide is sourced from PubChem (CID 130582079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).