CID 134789500

C16H18N4O3S — CID 134789500

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3ccccn3)C2)Oc2ncccc21
InChIInChI=1S/C16H18N4O3S/c21-24(22)14-5-3-8-18-15(14)23-16(11-19-24)6-9-20(12-16)10-13-4-1-2-7-17-13/h1-5,7-8H,6,9-12H2,(H-,19,21,22)
InChIKeyLQWQCLUJYHBMFS-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.01
Rot. Bonds2

About CID 134789500

CID 134789500 (PubChem CID 134789500) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol.

Molecular Properties

Compound NameCID 134789500
PubChem CID134789500
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3ccccn3)C2)Oc2ncccc21
InChIInChI=1S/C16H18N4O3S/c21-24(22)14-5-3-8-18-15(14)23-16(11-19-24)6-9-20(12-16)10-13-4-1-2-7-17-13/h1-5,7-8H,6,9-12H2,(H-,19,21,22)
InChIKeyLQWQCLUJYHBMFS-UHFFFAOYSA-N
XLogP1.01
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134789500?
The IUPAC name of CID 134789500 (CID 134789500) is not available.
What is the SMILES notation for CID 134789500?
The canonical SMILES for CID 134789500 is O=[S+]1([O-])NCC2(CCN(Cc3ccccn3)C2)Oc2ncccc21.
What is the InChIKey of CID 134789500?
The InChIKey is LQWQCLUJYHBMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-24(22)14-5-3-8-18-15(14)23-16(11-19-24)6-9-20(12-16)10-13-4-1-2-7-17-13/h1-5,7-8H,6,9-12H2,(H-,19,21,22).
What are the key properties of CID 134789500?
CID 134789500 has a molecular weight of 346.41 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789500 is sourced from PubChem (CID 134789500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).