CID 59112731

C13H13KN5O2S — CID 59112731

IUPAC—
SMILESO=C([O-])Cc1ccc(-n2[nH]nnc2=S)cc1N1[CH]CCC1.[K+]
InChIInChI=1S/C13H14N5O2S.K/c19-12(20)7-9-3-4-10(18-13(21)14-15-16-18)8-11(9)17-5-1-2-6-17;/h3-5,8H,1-2,6-7H2,(H,19,20)(H,14,16,21);/q;+1/p-1
InChIKeyJAYUJYCBIPETHO-UHFFFAOYSA-M
MW342.45 g/mol
LogP-2.62
Rot. Bonds4

About CID 59112731

CID 59112731 (PubChem CID 59112731) has the molecular formula C13H13KN5O2S and a molecular weight of 342.45 g/mol.

Molecular Properties

Compound NameCID 59112731
PubChem CID59112731
Molecular FormulaC13H13KN5O2S
Molecular Weight342.45 g/mol
Exact Mass342.04
IUPAC Name—
SMILESO=C([O-])Cc1ccc(-n2[nH]nnc2=S)cc1N1[CH]CCC1.[K+]
InChIInChI=1S/C13H14N5O2S.K/c19-12(20)7-9-3-4-10(18-13(21)14-15-16-18)8-11(9)17-5-1-2-6-17;/h3-5,8H,1-2,6-7H2,(H,19,20)(H,14,16,21);/q;+1/p-1
InChIKeyJAYUJYCBIPETHO-UHFFFAOYSA-M
XLogP-2.62
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 5-2.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 59112731?
The IUPAC name of CID 59112731 (CID 59112731) is not available.
What is the SMILES notation for CID 59112731?
The canonical SMILES for CID 59112731 is O=C([O-])Cc1ccc(-n2[nH]nnc2=S)cc1N1[CH]CCC1.[K+].
What is the InChIKey of CID 59112731?
The InChIKey is JAYUJYCBIPETHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N5O2S.K/c19-12(20)7-9-3-4-10(18-13(21)14-15-16-18)8-11(9)17-5-1-2-6-17;/h3-5,8H,1-2,6-7H2,(H,19,20)(H,14,16,21);/q;+1/p-1.
What are the key properties of CID 59112731?
CID 59112731 has a molecular weight of 342.45 g/mol, XLogP of -2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59112731 is sourced from PubChem (CID 59112731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).