CID 58088066

C16H19BClN4OS2 — CID 58088066

IUPAC—
SMILES[B-][N+]12CCC(CC1)C(O)(CNC(=S)Nc1nc3c(Cl)cccc3s1)C2
InChIInChI=1S/C16H18BClN4OS2/c17-22-6-4-10(5-7-22)16(23,9-22)8-19-14(24)21-15-20-13-11(18)2-1-3-12(13)25-15/h1-3,10,23H,4-9H2,(H-,19,20,21,24)/q-1/p+1
InChIKeyYFVGRZPJGVRWSQ-UHFFFAOYSA-O
MW393.75 g/mol
LogP2.29
Rot. Bonds3

About CID 58088066

CID 58088066 (PubChem CID 58088066) has the molecular formula C16H19BClN4OS2 and a molecular weight of 393.75 g/mol.

Molecular Properties

Compound NameCID 58088066
PubChem CID58088066
Molecular FormulaC16H19BClN4OS2
Molecular Weight393.75 g/mol
Exact Mass393.08
IUPAC Name—
SMILES[B-][N+]12CCC(CC1)C(O)(CNC(=S)Nc1nc3c(Cl)cccc3s1)C2
InChIInChI=1S/C16H18BClN4OS2/c17-22-6-4-10(5-7-22)16(23,9-22)8-19-14(24)21-15-20-13-11(18)2-1-3-12(13)25-15/h1-3,10,23H,4-9H2,(H-,19,20,21,24)/q-1/p+1
InChIKeyYFVGRZPJGVRWSQ-UHFFFAOYSA-O
XLogP2.29
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 58088066?
The IUPAC name of CID 58088066 (CID 58088066) is not available.
What is the SMILES notation for CID 58088066?
The canonical SMILES for CID 58088066 is [B-][N+]12CCC(CC1)C(O)(CNC(=S)Nc1nc3c(Cl)cccc3s1)C2.
What is the InChIKey of CID 58088066?
The InChIKey is YFVGRZPJGVRWSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18BClN4OS2/c17-22-6-4-10(5-7-22)16(23,9-22)8-19-14(24)21-15-20-13-11(18)2-1-3-12(13)25-15/h1-3,10,23H,4-9H2,(H-,19,20,21,24)/q-1/p+1.
What are the key properties of CID 58088066?
CID 58088066 has a molecular weight of 393.75 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58088066 is sourced from PubChem (CID 58088066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).