CID 131882586

C14H16N2NaO2S — CID 131882586

IUPAC—
SMILESCCC1(CCc2ccccc2)C(=O)NC(=S)NC1=O.[Na]
InChIInChI=1S/C14H16N2O2S.Na/c1-2-14(9-8-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18;/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18,19);
InChIKeyURANGCXQNBRCFE-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.17
Rot. Bonds4

About CID 131882586

CID 131882586 (PubChem CID 131882586) has the molecular formula C14H16N2NaO2S and a molecular weight of 299.35 g/mol.

Molecular Properties

Compound NameCID 131882586
PubChem CID131882586
Molecular FormulaC14H16N2NaO2S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name—
SMILESCCC1(CCc2ccccc2)C(=O)NC(=S)NC1=O.[Na]
InChIInChI=1S/C14H16N2O2S.Na/c1-2-14(9-8-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18;/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18,19);
InChIKeyURANGCXQNBRCFE-UHFFFAOYSA-N
XLogP1.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.17
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

5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one
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sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride
CID 173031111
5-ethyl-5-pentyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033572
5-ethyl-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033297
5-ethyl-5-[(2-phenylethylamino)methyl]-1,3-diazinane-2,4,6-trione
CID 144553239
1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2984459
sodium 2,6-dioxo-5-(2-phenylethyl)-5-propylpyrimidin-4-olate
CID 102240122
sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate
CID 23703944
5,5-dipropyl-2,6-bis(sulfanylidene)-1,3-diazinan-4-one
CID 71675967
5-[(E)-but-2-enyl]-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5475153
N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]butanamide
CID 136513403
5-imino-4-methyl-4-(2-phenylethyl)imidazolidin-2-one
CID 138389208

Frequently Asked Questions

What is the IUPAC name of CID 131882586?
The IUPAC name of CID 131882586 (CID 131882586) is not available.
What is the SMILES notation for CID 131882586?
The canonical SMILES for CID 131882586 is CCC1(CCc2ccccc2)C(=O)NC(=S)NC1=O.[Na].
What is the InChIKey of CID 131882586?
The InChIKey is URANGCXQNBRCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S.Na/c1-2-14(9-8-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18;/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18,19);.
What are the key properties of CID 131882586?
CID 131882586 has a molecular weight of 299.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131882586 is sourced from PubChem (CID 131882586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).