CID 134788245

C16H18N4O3S — CID 134788245

IUPAC—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccncc3)C2)COc2ccncc21
InChIInChI=1S/C16H18N4O3S/c21-24(22)15-9-18-7-3-14(15)23-12-16(19-24)4-8-20(11-16)10-13-1-5-17-6-2-13/h1-3,5-7,9H,4,8,10-12H2,(H-,19,21,22)
InChIKeyLYUDHSDGSGHGID-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.01
Rot. Bonds2

About CID 134788245

CID 134788245 (PubChem CID 134788245) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol.

Molecular Properties

Compound NameCID 134788245
PubChem CID134788245
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccncc3)C2)COc2ccncc21
InChIInChI=1S/C16H18N4O3S/c21-24(22)15-9-18-7-3-14(15)23-12-16(19-24)4-8-20(11-16)10-13-1-5-17-6-2-13/h1-3,5-7,9H,4,8,10-12H2,(H-,19,21,22)
InChIKeyLYUDHSDGSGHGID-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 134788245?
The IUPAC name of CID 134788245 (CID 134788245) is not available.
What is the SMILES notation for CID 134788245?
The canonical SMILES for CID 134788245 is O=[S+]1([O-])NC2(CCN(Cc3ccncc3)C2)COc2ccncc21.
What is the InChIKey of CID 134788245?
The InChIKey is LYUDHSDGSGHGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-24(22)15-9-18-7-3-14(15)23-12-16(19-24)4-8-20(11-16)10-13-1-5-17-6-2-13/h1-3,5-7,9H,4,8,10-12H2,(H-,19,21,22).
What are the key properties of CID 134788245?
CID 134788245 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 134788245 is sourced from PubChem (CID 134788245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).