2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide

C8H8N4O4S — CID 3004535

IUPAC2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide
SMILESNC(=O)C(=CN1C(=O)CC(=O)NC1=S)C(N)=O
InChIInChI=1S/C8H8N4O4S/c9-6(15)3(7(10)16)2-12-5(14)1-4(13)11-8(12)17/h2H,1H2,(H2,9,15)(H2,10,16)(H,11,13,17)
InChIKeyJWQBZKADKHYCKH-UHFFFAOYSA-N
MW256.24 g/mol
LogP-2.53
Rot. Bonds3

About 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide

2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide (PubChem CID 3004535) has the molecular formula C8H8N4O4S and a molecular weight of 256.24 g/mol. Its IUPAC name is 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide.

Molecular Properties

Compound Name2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide
PubChem CID3004535
Molecular FormulaC8H8N4O4S
Molecular Weight256.24 g/mol
Exact Mass256.03
IUPAC Name2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide
SMILESNC(=O)C(=CN1C(=O)CC(=O)NC1=S)C(N)=O
InChIInChI=1S/C8H8N4O4S/c9-6(15)3(7(10)16)2-12-5(14)1-4(13)11-8(12)17/h2H,1H2,(H2,9,15)(H2,10,16)(H,11,13,17)
InChIKeyJWQBZKADKHYCKH-UHFFFAOYSA-N
XLogP-2.53
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 5-2.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide 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 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide?
The IUPAC name of 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide (CID 3004535) is 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide.
What is the SMILES notation for 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide?
The canonical SMILES for 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide is NC(=O)C(=CN1C(=O)CC(=O)NC1=S)C(N)=O.
What is the InChIKey of 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide?
The InChIKey is JWQBZKADKHYCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O4S/c9-6(15)3(7(10)16)2-12-5(14)1-4(13)11-8(12)17/h2H,1H2,(H2,9,15)(H2,10,16)(H,11,13,17).
What are the key properties of 2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide?
2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]propanediamide has a molecular weight of 256.24 g/mol, XLogP of -2.53, 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-1-yl)methylidene]propanediamide is sourced from PubChem (CID 3004535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).