CID 71308385

C12H18N2Na3O5S — CID 71308385

IUPAC—
SMILESCCCC(C)C1(CC)C(=O)NC(=S)NC1=O.O=C([O-])[O-].[Na+].[Na+].[Na]
InChIInChI=1S/C11H18N2O2S.CH2O3.3Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;2-1(3)4;;;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);(H2,2,3,4);;;/q;;;2*+1/p-2
InChIKeyGWTWYKYQEUEBPF-UHFFFAOYSA-L
MW371.32 g/mol
LogP-7.47
Rot. Bonds4

About CID 71308385

CID 71308385 (PubChem CID 71308385) has the molecular formula C12H18N2Na3O5S and a molecular weight of 371.32 g/mol.

Molecular Properties

Compound NameCID 71308385
PubChem CID71308385
Molecular FormulaC12H18N2Na3O5S
Molecular Weight371.32 g/mol
Exact Mass371.06
IUPAC Name—
SMILESCCCC(C)C1(CC)C(=O)NC(=S)NC1=O.O=C([O-])[O-].[Na+].[Na+].[Na]
InChIInChI=1S/C11H18N2O2S.CH2O3.3Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;2-1(3)4;;;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);(H2,2,3,4);;;/q;;;2*+1/p-2
InChIKeyGWTWYKYQEUEBPF-UHFFFAOYSA-L
XLogP-7.47
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 5-7.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 172995594
sodium;azane;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;hydride
CID 173189640
sodium;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;pyridine;acetate
CID 173426943
sodium 5-ethyl-4,6-dioxo-5-[(2R)-pentan-2-yl]-1H-pyrimidin-2-olate
CID 23719972
sodium 5-ethyl-5-[(2R)-pentan-2-yl]pyrimidin-3-ide-2,4,6-trione
CID 23692753
sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70363119
5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033380
sodium;2-(carboxymethylamino)acetic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 23696425
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid
CID 67062371
5-ethyl-5-pentan-2-yl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 101366282
5-ethyl-2-(4-fluorophenyl)imino-5-[(2R)-pentan-2-yl]-1,3-diazinane-4,6-dione
CID 135571219
sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67913359

Frequently Asked Questions

What is the IUPAC name of CID 71308385?
The IUPAC name of CID 71308385 (CID 71308385) is not available.
What is the SMILES notation for CID 71308385?
The canonical SMILES for CID 71308385 is CCCC(C)C1(CC)C(=O)NC(=S)NC1=O.O=C([O-])[O-].[Na+].[Na+].[Na].
What is the InChIKey of CID 71308385?
The InChIKey is GWTWYKYQEUEBPF-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H18N2O2S.CH2O3.3Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;2-1(3)4;;;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);(H2,2,3,4);;;/q;;;2*+1/p-2.
What are the key properties of CID 71308385?
CID 71308385 has a molecular weight of 371.32 g/mol, XLogP of -7.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71308385 is sourced from PubChem (CID 71308385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).