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

C7H6N3O4S- — CID 6997145

IUPAC2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetate
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)/p-1/b8-1+
InChIKeyFNYHNMINLKYYEL-UNXLUWIOSA-M
MW228.21 g/mol
LogP-3.05
Rot. Bonds3

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

2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetate (PubChem CID 6997145) has the molecular formula C7H6N3O4S- and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetate.

Molecular Properties

Compound Name2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetate
PubChem CID6997145
Molecular FormulaC7H6N3O4S-
Molecular Weight228.21 g/mol
Exact Mass228.01
IUPAC Name2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetate
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)/p-1/b8-1+
InChIKeyFNYHNMINLKYYEL-UNXLUWIOSA-M
XLogP-3.05
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-3.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]acetate?
The IUPAC name of 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetate (CID 6997145) is 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetate.
What is the SMILES notation for 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetate?
The canonical SMILES for 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetate 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]acetate?
The InChIKey is FNYHNMINLKYYEL-UNXLUWIOSA-M. 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)/p-1/b8-1+.
What are the key properties of 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetate?
2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetate has a molecular weight of 228.21 g/mol, XLogP of -3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]acetate is sourced from PubChem (CID 6997145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).