5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C9H11N3O3S — CID 67138420

IUPAC5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESNc1ccccc1CN1CC(=O)NS1(=O)=O
InChIInChI=1S/C9H11N3O3S/c10-8-4-2-1-3-7(8)5-12-6-9(13)11-16(12,14)15/h1-4H,5-6,10H2,(H,11,13)
InChIKeyOGFTZPRFQOWKIB-UHFFFAOYSA-N
MW241.27 g/mol
LogP-0.55
Rot. Bonds2

About 5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 67138420) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID67138420
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESNc1ccccc1CN1CC(=O)NS1(=O)=O
InChIInChI=1S/C9H11N3O3S/c10-8-4-2-1-3-7(8)5-12-6-9(13)11-16(12,14)15/h1-4H,5-6,10H2,(H,11,13)
InChIKeyOGFTZPRFQOWKIB-UHFFFAOYSA-N
XLogP-0.55
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 67138420) is 5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Nc1ccccc1CN1CC(=O)NS1(=O)=O.
What is the InChIKey of 5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is OGFTZPRFQOWKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c10-8-4-2-1-3-7(8)5-12-6-9(13)11-16(12,14)15/h1-4H,5-6,10H2,(H,11,13).
What are the key properties of 5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 241.27 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 67138420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).