sodium 2-sulfanylidene-1,3-diazinane-4,6-dione

C4H4N2NaO2S+ — CID 21151290

IUPACsodium 2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)NC(=S)N1.[Na+]
InChIInChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);/q;+1
InChIKeyUZVLHDNOORSKMZ-UHFFFAOYSA-N
MW167.14 g/mol
LogP-4.09
Rot. Bonds

About sodium 2-sulfanylidene-1,3-diazinane-4,6-dione

sodium 2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 21151290) has the molecular formula C4H4N2NaO2S+ and a molecular weight of 167.14 g/mol. Its IUPAC name is sodium 2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Namesodium 2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID21151290
Molecular FormulaC4H4N2NaO2S+
Molecular Weight167.14 g/mol
Exact Mass166.99
IUPAC Namesodium 2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)NC(=S)N1.[Na+]
InChIInChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);/q;+1
InChIKeyUZVLHDNOORSKMZ-UHFFFAOYSA-N
XLogP-4.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 5-4.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thiobarbituric acid
CID 2723628
4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-, sodium salt (1:1)
CID 23688947
Dihydro-2-thiouracil
CID 12281624
6-thioxodihydropyrimidine-2,4(1H,3H)-dione
CID 15685570
2,6-Bis(sulfanylidene)tetrahydropyrimidin-4(1H)-one
CID 4260880
Stk201358
CID 7341569
5-Methyl-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione
CID 12758420
2-Thio-barbituric acid monohydrate
CID 129727612
Thiobarbituric acid-hydrochloric acid
CID 156579793
Sodium 2-Thiobarbiturate
CID 56924476
5-(Difluoromethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140368211
6-Amino-2-thioxo-tetrahydropyrimidin-4-one
CID 71303898

Frequently Asked Questions

What is the IUPAC name of sodium 2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of sodium 2-sulfanylidene-1,3-diazinane-4,6-dione (CID 21151290) is sodium 2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for sodium 2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for sodium 2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1CC(=O)NC(=S)N1.[Na+].
What is the InChIKey of sodium 2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UZVLHDNOORSKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);/q;+1.
What are the key properties of sodium 2-sulfanylidene-1,3-diazinane-4,6-dione?
sodium 2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 167.14 g/mol, XLogP of -4.09, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21151290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).