CID 134787585

C18H16N6O3S — CID 134787585

IUPAC—
SMILESO=[S+]([O-])(c1ccncc1)c1nnn2c1nc(N1CCOCC1)c1ccccc12
InChIInChI=1S/C18H16N6O3S/c25-28(26,13-5-7-19-8-6-13)18-17-20-16(23-9-11-27-12-10-23)14-3-1-2-4-15(14)24(17)22-21-18/h1-8H,9-12H2
InChIKeyZJJRIDGYPMNNCV-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.56
Rot. Bonds3

About CID 134787585

CID 134787585 (PubChem CID 134787585) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol.

Molecular Properties

Compound NameCID 134787585
PubChem CID134787585
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name—
SMILESO=[S+]([O-])(c1ccncc1)c1nnn2c1nc(N1CCOCC1)c1ccccc12
InChIInChI=1S/C18H16N6O3S/c25-28(26,13-5-7-19-8-6-13)18-17-20-16(23-9-11-27-12-10-23)14-3-1-2-4-15(14)24(17)22-21-18/h1-8H,9-12H2
InChIKeyZJJRIDGYPMNNCV-UHFFFAOYSA-N
XLogP1.56
TPSA108.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 134787585?
The IUPAC name of CID 134787585 (CID 134787585) is not available.
What is the SMILES notation for CID 134787585?
The canonical SMILES for CID 134787585 is O=[S+]([O-])(c1ccncc1)c1nnn2c1nc(N1CCOCC1)c1ccccc12.
What is the InChIKey of CID 134787585?
The InChIKey is ZJJRIDGYPMNNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c25-28(26,13-5-7-19-8-6-13)18-17-20-16(23-9-11-27-12-10-23)14-3-1-2-4-15(14)24(17)22-21-18/h1-8H,9-12H2.
What are the key properties of CID 134787585?
CID 134787585 has a molecular weight of 396.43 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787585 is sourced from PubChem (CID 134787585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).