CID 161067941

C10H11BN3O2S — CID 161067941

IUPAC—
SMILESCc1nc2ccccc2nc1NS(C)(=O)=O.[B]
InChIInChI=1S/C10H11N3O2S.B/c1-7-10(13-16(2,14)15)12-9-6-4-3-5-8(9)11-7;/h3-6H,1-2H3,(H,12,13);
InChIKeyNISIIBYOOFVSLT-UHFFFAOYSA-N
MW248.10 g/mol
LogP0.93
Rot. Bonds2

About CID 161067941

CID 161067941 (PubChem CID 161067941) has the molecular formula C10H11BN3O2S and a molecular weight of 248.10 g/mol.

Molecular Properties

Compound NameCID 161067941
PubChem CID161067941
Molecular FormulaC10H11BN3O2S
Molecular Weight248.10 g/mol
Exact Mass248.07
IUPAC Name—
SMILESCc1nc2ccccc2nc1NS(C)(=O)=O.[B]
InChIInChI=1S/C10H11N3O2S.B/c1-7-10(13-16(2,14)15)12-9-6-4-3-5-8(9)11-7;/h3-6H,1-2H3,(H,12,13);
InChIKeyNISIIBYOOFVSLT-UHFFFAOYSA-N
XLogP0.93
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161067941?
The IUPAC name of CID 161067941 (CID 161067941) is not available.
What is the SMILES notation for CID 161067941?
The canonical SMILES for CID 161067941 is Cc1nc2ccccc2nc1NS(C)(=O)=O.[B].
What is the InChIKey of CID 161067941?
The InChIKey is NISIIBYOOFVSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S.B/c1-7-10(13-16(2,14)15)12-9-6-4-3-5-8(9)11-7;/h3-6H,1-2H3,(H,12,13);.
What are the key properties of CID 161067941?
CID 161067941 has a molecular weight of 248.10 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161067941 is sourced from PubChem (CID 161067941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).