CID 174075528

C5H7BN4S — CID 174075528

IUPAC—
SMILES[B]Nc1cnc(SN)cc1N
InChIInChI=1S/C5H7BN4S/c6-10-4-2-9-5(11-8)1-3(4)7/h1-2,10H,8H2,(H2,7,9)
InChIKeyIUBMJRDPTQJANQ-UHFFFAOYSA-N
MW166.02 g/mol
LogP0.12
Rot. Bonds2

About CID 174075528

CID 174075528 (PubChem CID 174075528) has the molecular formula C5H7BN4S and a molecular weight of 166.02 g/mol.

Molecular Properties

Compound NameCID 174075528
PubChem CID174075528
Molecular FormulaC5H7BN4S
Molecular Weight166.02 g/mol
Exact Mass166.05
IUPAC Name—
SMILES[B]Nc1cnc(SN)cc1N
InChIInChI=1S/C5H7BN4S/c6-10-4-2-9-5(11-8)1-3(4)7/h1-2,10H,8H2,(H2,7,9)
InChIKeyIUBMJRDPTQJANQ-UHFFFAOYSA-N
XLogP0.12
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.02
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174075528?
The IUPAC name of CID 174075528 (CID 174075528) is not available.
What is the SMILES notation for CID 174075528?
The canonical SMILES for CID 174075528 is [B]Nc1cnc(SN)cc1N.
What is the InChIKey of CID 174075528?
The InChIKey is IUBMJRDPTQJANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BN4S/c6-10-4-2-9-5(11-8)1-3(4)7/h1-2,10H,8H2,(H2,7,9).
What are the key properties of CID 174075528?
CID 174075528 has a molecular weight of 166.02 g/mol, XLogP of 0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174075528 is sourced from PubChem (CID 174075528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).