sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H19N2NaO2S — CID 172995594

IUPACsodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O.[H-].[Na+]
InChIInChI=1S/C12H18N2O2S.Na.H/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);;/q;+1;-1
InChIKeyQIDAWWXWTPGPFI-UHFFFAOYSA-N
MW278.35 g/mol
LogP-1.37
Rot. Bonds5

About sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 172995594) has the molecular formula C12H19N2NaO2S and a molecular weight of 278.35 g/mol. Its IUPAC name is sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Namesodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID172995594
Molecular FormulaC12H19N2NaO2S
Molecular Weight278.35 g/mol
Exact Mass278.11
IUPAC Namesodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O.[H-].[Na+]
InChIInChI=1S/C12H18N2O2S.Na.H/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);;/q;+1;-1
InChIKeyQIDAWWXWTPGPFI-UHFFFAOYSA-N
XLogP-1.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

1-hydroxy-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 71749338
CID 71308385
CID 71308385
5-ethyl-5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 101366282
5-[(2R)-butan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 76959567
5-hex-3-yn-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3032537
sodium;azane;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;hydride
CID 173189640
5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033380
CID 131883137
CID 131883137
sodium 1-methyl-4,6-dioxo-5-pentan-2-yl-5-prop-2-enylpyrimidine-2-thiolate
CID 137321619
5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3032321
5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033442
5-butan-2-yl-5-(ethylsulfanylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033404

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 172995594) is sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O.[H-].[Na+].
What is the InChIKey of sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QIDAWWXWTPGPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S.Na.H/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);;/q;+1;-1.
What are the key properties of sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 278.35 g/mol, XLogP of -1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 172995594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).