[3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide

C16H24BN5OS — CID 137328777

IUPAC[3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide
SMILES[BH3-][N+]12CCC(CC1)C(O)(CNC(=S)Nc1nc3ccccc3[nH]1)C2
InChIInChI=1S/C16H24BN5OS/c17-22-7-5-11(6-8-22)16(23,10-22)9-18-15(24)21-14-19-12-3-1-2-4-13(12)20-14/h1-4,11,23H,5-10H2,17H3,(H3,18,19,20,21,24)
InChIKeyCTGFMGYWVHXZRA-UHFFFAOYSA-N
MW345.28 g/mol
LogP0.10
Rot. Bonds3

About [3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide

[3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide (PubChem CID 137328777) has the molecular formula C16H24BN5OS and a molecular weight of 345.28 g/mol. Its IUPAC name is [3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide.

Molecular Properties

Compound Name[3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide
PubChem CID137328777
Molecular FormulaC16H24BN5OS
Molecular Weight345.28 g/mol
Exact Mass345.18
IUPAC Name[3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide
SMILES[BH3-][N+]12CCC(CC1)C(O)(CNC(=S)Nc1nc3ccccc3[nH]1)C2
InChIInChI=1S/C16H24BN5OS/c17-22-7-5-11(6-8-22)16(23,10-22)9-18-15(24)21-14-19-12-3-1-2-4-13(12)20-14/h1-4,11,23H,5-10H2,17H3,(H3,18,19,20,21,24)
InChIKeyCTGFMGYWVHXZRA-UHFFFAOYSA-N
XLogP0.10
TPSA72.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 [3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide?
The IUPAC name of [3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide (CID 137328777) is [3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide.
What is the SMILES notation for [3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide?
The canonical SMILES for [3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide is [BH3-][N+]12CCC(CC1)C(O)(CNC(=S)Nc1nc3ccccc3[nH]1)C2.
What is the InChIKey of [3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide?
The InChIKey is CTGFMGYWVHXZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN5OS/c17-22-7-5-11(6-8-22)16(23,10-22)9-18-15(24)21-14-19-12-3-1-2-4-13(12)20-14/h1-4,11,23H,5-10H2,17H3,(H3,18,19,20,21,24).
What are the key properties of [3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide?
[3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide has a molecular weight of 345.28 g/mol, XLogP of 0.10, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1H-benzimidazol-2-ylcarbamothioylamino)methyl]-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide is sourced from PubChem (CID 137328777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).