2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid

C7H7N3O4S — CID 6997146

IUPAC2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid
SMILESO=C(O)C/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C7H7N3O4S/c11-4(12)2-8-1-3-5(13)9-7(15)10-6(3)14/h1,3H,2H2,(H,11,12)(H2,9,10,13,14,15)/b8-1+
InChIKeyFNYHNMINLKYYEL-UNXLUWIOSA-N
MW229.22 g/mol
LogP-1.71
Rot. Bonds3

About 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid

2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid (PubChem CID 6997146) has the molecular formula C7H7N3O4S and a molecular weight of 229.22 g/mol. Its IUPAC name is 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid.

Molecular Properties

Compound Name2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid
PubChem CID6997146
Molecular FormulaC7H7N3O4S
Molecular Weight229.22 g/mol
Exact Mass229.02
IUPAC Name2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid
SMILESO=C(O)C/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C7H7N3O4S/c11-4(12)2-8-1-3-5(13)9-7(15)10-6(3)14/h1,3H,2H2,(H,11,12)(H2,9,10,13,14,15)/b8-1+
InChIKeyFNYHNMINLKYYEL-UNXLUWIOSA-N
XLogP-1.71
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid?
The IUPAC name of 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid (CID 6997146) is 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid.
What is the SMILES notation for 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid?
The canonical SMILES for 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid is O=C(O)C/N=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid?
The InChIKey is FNYHNMINLKYYEL-UNXLUWIOSA-N. The full InChI is InChI=1S/C7H7N3O4S/c11-4(12)2-8-1-3-5(13)9-7(15)10-6(3)14/h1,3H,2H2,(H,11,12)(H2,9,10,13,14,15)/b8-1+.
What are the key properties of 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid?
2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid has a molecular weight of 229.22 g/mol, XLogP of -1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetic acid is sourced from PubChem (CID 6997146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).