CID 145480016

C4H3BN2S — CID 145480016

IUPAC—
SMILES[B]c1nccc(=S)[nH]1
InChIInChI=1S/C4H3BN2S/c5-4-6-2-1-3(8)7-4/h1-2H,(H,6,7,8)
InChIKeyOMNGCRBONSTPIN-UHFFFAOYSA-N
MW121.96 g/mol
LogP-0.07
Rot. Bonds

About CID 145480016

CID 145480016 (PubChem CID 145480016) has the molecular formula C4H3BN2S and a molecular weight of 121.96 g/mol.

Molecular Properties

Compound NameCID 145480016
PubChem CID145480016
Molecular FormulaC4H3BN2S
Molecular Weight121.96 g/mol
Exact Mass122.01
IUPAC Name—
SMILES[B]c1nccc(=S)[nH]1
InChIInChI=1S/C4H3BN2S/c5-4-6-2-1-3(8)7-4/h1-2H,(H,6,7,8)
InChIKeyOMNGCRBONSTPIN-UHFFFAOYSA-N
XLogP-0.07
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.96
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 145480016?
The IUPAC name of CID 145480016 (CID 145480016) is not available.
What is the SMILES notation for CID 145480016?
The canonical SMILES for CID 145480016 is [B]c1nccc(=S)[nH]1.
What is the InChIKey of CID 145480016?
The InChIKey is OMNGCRBONSTPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BN2S/c5-4-6-2-1-3(8)7-4/h1-2H,(H,6,7,8).
What are the key properties of CID 145480016?
CID 145480016 has a molecular weight of 121.96 g/mol, XLogP of -0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145480016 is sourced from PubChem (CID 145480016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).