1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one

C7H12N2OS — CID 152608854

IUPAC1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one
SMILESC/N=C1/NC(CC(C)=O)CS1
InChIInChI=1S/C7H12N2OS/c1-5(10)3-6-4-11-7(8-2)9-6/h6H,3-4H2,1-2H3,(H,8,9)
InChIKeyYZBXAHTUNSMJHL-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.66
Rot. Bonds2

About 1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one

1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one (PubChem CID 152608854) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one
PubChem CID152608854
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one
SMILESC/N=C1/NC(CC(C)=O)CS1
InChIInChI=1S/C7H12N2OS/c1-5(10)3-6-4-11-7(8-2)9-6/h6H,3-4H2,1-2H3,(H,8,9)
InChIKeyYZBXAHTUNSMJHL-UHFFFAOYSA-N
XLogP0.66
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one?
The IUPAC name of 1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one (CID 152608854) is 1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one.
What is the SMILES notation for 1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one?
The canonical SMILES for 1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one is C/N=C1/NC(CC(C)=O)CS1.
What is the InChIKey of 1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one?
The InChIKey is YZBXAHTUNSMJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-5(10)3-6-4-11-7(8-2)9-6/h6H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one?
1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one has a molecular weight of 172.25 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylimino-1,3-thiazolidin-4-yl)propan-2-one is sourced from PubChem (CID 152608854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).