CID 58223223

C13H14N2O2S — CID 58223223

IUPAC—
SMILES[CH]CCCn1c(=S)[nH]c2ccc(OC)cc2c1=O
InChIInChI=1S/C13H14N2O2S/c1-3-4-7-15-12(16)10-8-9(17-2)5-6-11(10)14-13(15)18/h1,5-6,8H,3-4,7H2,2H3,(H,14,18)
InChIKeyLAJIVNKKBJAJTF-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.56
Rot. Bonds4

About CID 58223223

CID 58223223 (PubChem CID 58223223) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol.

Molecular Properties

Compound NameCID 58223223
PubChem CID58223223
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name—
SMILES[CH]CCCn1c(=S)[nH]c2ccc(OC)cc2c1=O
InChIInChI=1S/C13H14N2O2S/c1-3-4-7-15-12(16)10-8-9(17-2)5-6-11(10)14-13(15)18/h1,5-6,8H,3-4,7H2,2H3,(H,14,18)
InChIKeyLAJIVNKKBJAJTF-UHFFFAOYSA-N
XLogP2.56
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58223223?
The IUPAC name of CID 58223223 (CID 58223223) is not available.
What is the SMILES notation for CID 58223223?
The canonical SMILES for CID 58223223 is [CH]CCCn1c(=S)[nH]c2ccc(OC)cc2c1=O.
What is the InChIKey of CID 58223223?
The InChIKey is LAJIVNKKBJAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-3-4-7-15-12(16)10-8-9(17-2)5-6-11(10)14-13(15)18/h1,5-6,8H,3-4,7H2,2H3,(H,14,18).
What are the key properties of CID 58223223?
CID 58223223 has a molecular weight of 262.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58223223 is sourced from PubChem (CID 58223223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).