2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide

C7H13N3OS — CID 166950286

IUPAC2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C/S(C)=N/C#N
InChIInChI=1S/C7H13N3OS/c1-6(2)10-7(11)4-12(3)9-5-8/h6H,4H2,1-3H3,(H,10,11)
InChIKeyUMCAKQZIGJNJNW-UHFFFAOYSA-N
MW187.27 g/mol
LogP0.42
Rot. Bonds3

About 2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide

2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide (PubChem CID 166950286) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide
PubChem CID166950286
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C/S(C)=N/C#N
InChIInChI=1S/C7H13N3OS/c1-6(2)10-7(11)4-12(3)9-5-8/h6H,4H2,1-3H3,(H,10,11)
InChIKeyUMCAKQZIGJNJNW-UHFFFAOYSA-N
XLogP0.42
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide (CID 166950286) is 2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide is CC(C)NC(=O)C/S(C)=N/C#N.
What is the InChIKey of 2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide?
The InChIKey is UMCAKQZIGJNJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-6(2)10-7(11)4-12(3)9-5-8/h6H,4H2,1-3H3,(H,10,11).
What are the key properties of 2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide?
2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide has a molecular weight of 187.27 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-cyano-S-methylsulfinimidoyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 166950286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).