[3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide

C15H27BN4OS2 — CID 123358267

IUPAC[3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide
SMILES[BH3-][N+]12CCC(CC1)C(O)(CNC(=S)Nc1nc(C(C)C)cs1)C2
InChIInChI=1S/C15H27BN4OS2/c1-10(2)12-7-23-14(18-12)19-13(22)17-8-15(21)9-20(16)5-3-11(15)4-6-20/h7,10-11,21H,3-6,8-9H2,1-2,16H3,(H2,17,18,19,22)
InChIKeyQOWLHJPRYCYRFI-UHFFFAOYSA-N
MW354.35 g/mol
LogP0.80
Rot. Bonds4

About [3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide

[3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide (PubChem CID 123358267) has the molecular formula C15H27BN4OS2 and a molecular weight of 354.35 g/mol. Its IUPAC name is [3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide.

Molecular Properties

Compound Name[3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide
PubChem CID123358267
Molecular FormulaC15H27BN4OS2
Molecular Weight354.35 g/mol
Exact Mass354.17
IUPAC Name[3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide
SMILES[BH3-][N+]12CCC(CC1)C(O)(CNC(=S)Nc1nc(C(C)C)cs1)C2
InChIInChI=1S/C15H27BN4OS2/c1-10(2)12-7-23-14(18-12)19-13(22)17-8-15(21)9-20(16)5-3-11(15)4-6-20/h7,10-11,21H,3-6,8-9H2,1-2,16H3,(H2,17,18,19,22)
InChIKeyQOWLHJPRYCYRFI-UHFFFAOYSA-N
XLogP0.80
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 50.80
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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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide?
The IUPAC name of [3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide (CID 123358267) is [3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide.
What is the SMILES notation for [3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide?
The canonical SMILES for [3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide is [BH3-][N+]12CCC(CC1)C(O)(CNC(=S)Nc1nc(C(C)C)cs1)C2.
What is the InChIKey of [3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide?
The InChIKey is QOWLHJPRYCYRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BN4OS2/c1-10(2)12-7-23-14(18-12)19-13(22)17-8-15(21)9-20(16)5-3-11(15)4-6-20/h7,10-11,21H,3-6,8-9H2,1-2,16H3,(H2,17,18,19,22).
What are the key properties of [3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide?
[3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide has a molecular weight of 354.35 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[[(4-propan-2-yl-1,3-thiazol-2-yl)carbamothioylamino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide is sourced from PubChem (CID 123358267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).