[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine

C9H13N3O2S — CID 82512886

IUPAC[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine
SMILESNCc1ccc(N2CCNS2(=O)=O)cc1
InChIInChI=1S/C9H13N3O2S/c10-7-8-1-3-9(4-2-8)12-6-5-11-15(12,13)14/h1-4,11H,5-7,10H2
InChIKeyAXEQDCSRYFIAEI-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.20
Rot. Bonds2

About [4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine

[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine (PubChem CID 82512886) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is [4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine
PubChem CID82512886
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine
SMILESNCc1ccc(N2CCNS2(=O)=O)cc1
InChIInChI=1S/C9H13N3O2S/c10-7-8-1-3-9(4-2-8)12-6-5-11-15(12,13)14/h1-4,11H,5-7,10H2
InChIKeyAXEQDCSRYFIAEI-UHFFFAOYSA-N
XLogP-0.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine?
The IUPAC name of [4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine (CID 82512886) is [4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine.
What is the SMILES notation for [4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine?
The canonical SMILES for [4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine is NCc1ccc(N2CCNS2(=O)=O)cc1.
What is the InChIKey of [4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine?
The InChIKey is AXEQDCSRYFIAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c10-7-8-1-3-9(4-2-8)12-6-5-11-15(12,13)14/h1-4,11H,5-7,10H2.
What are the key properties of [4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine?
[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine has a molecular weight of 227.29 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methanamine is sourced from PubChem (CID 82512886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).