3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile

C6H8N3OS+ — CID 45086489

IUPAC3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile
SMILES[H]/N=C1\SCC[N+]1(C#N)C(C)=O
InChIInChI=1S/C6H8N3OS/c1-5(10)9(4-7)2-3-11-6(9)8/h8H,2-3H2,1H3/q+1/b8-6-
InChIKeyRNMIRKWJOHTLSG-VURMDHGXSA-N
MW170.22 g/mol
LogP0.51
Rot. Bonds

About 3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile

3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile (PubChem CID 45086489) has the molecular formula C6H8N3OS+ and a molecular weight of 170.22 g/mol. Its IUPAC name is 3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile.

Molecular Properties

Compound Name3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile
PubChem CID45086489
Molecular FormulaC6H8N3OS+
Molecular Weight170.22 g/mol
Exact Mass170.04
IUPAC Name3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile
SMILES[H]/N=C1\SCC[N+]1(C#N)C(C)=O
InChIInChI=1S/C6H8N3OS/c1-5(10)9(4-7)2-3-11-6(9)8/h8H,2-3H2,1H3/q+1/b8-6-
InChIKeyRNMIRKWJOHTLSG-VURMDHGXSA-N
XLogP0.51
TPSA64.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile?
The IUPAC name of 3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile (CID 45086489) is 3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile.
What is the SMILES notation for 3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile?
The canonical SMILES for 3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile is [H]/N=C1\SCC[N+]1(C#N)C(C)=O.
What is the InChIKey of 3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile?
The InChIKey is RNMIRKWJOHTLSG-VURMDHGXSA-N. The full InChI is InChI=1S/C6H8N3OS/c1-5(10)9(4-7)2-3-11-6(9)8/h8H,2-3H2,1H3/q+1/b8-6-.
What are the key properties of 3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile?
3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile has a molecular weight of 170.22 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile is sourced from PubChem (CID 45086489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).