O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate

C15H12BClFNO3S — CID 147228040

IUPACO-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
SMILESOB1OCc2cc(Cl)c(NC(=S)OCc3ccc(F)cc3)cc21
InChIInChI=1S/C15H12BClFNO3S/c17-13-5-10-8-22-16(20)12(10)6-14(13)19-15(23)21-7-9-1-3-11(18)4-2-9/h1-6,20H,7-8H2,(H,19,23)
InChIKeyCIIXWYNWGPNOFW-UHFFFAOYSA-N
MW351.60 g/mol
LogP2.61
Rot. Bonds3

About O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate

O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate (PubChem CID 147228040) has the molecular formula C15H12BClFNO3S and a molecular weight of 351.60 g/mol. Its IUPAC name is O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate.

Molecular Properties

Compound NameO-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
PubChem CID147228040
Molecular FormulaC15H12BClFNO3S
Molecular Weight351.60 g/mol
Exact Mass351.03
IUPAC NameO-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
SMILESOB1OCc2cc(Cl)c(NC(=S)OCc3ccc(F)cc3)cc21
InChIInChI=1S/C15H12BClFNO3S/c17-13-5-10-8-22-16(20)12(10)6-14(13)19-15(23)21-7-9-1-3-11(18)4-2-9/h1-6,20H,7-8H2,(H,19,23)
InChIKeyCIIXWYNWGPNOFW-UHFFFAOYSA-N
XLogP2.61
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.60
LogP ≤ 52.61
H-Bond Donors ≤ 52
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

5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
CID 44591599
O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate
CID 154606067
3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
CID 63088439
(4-fluorophenyl)methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 3455489
(4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate
CID 153313240
2,5-dichloro-N-[(4-fluorophenyl)methyl]-4-methylaniline
CID 113445808
2-(4-fluorophenyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 797745
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide
CID 155542438
(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840
1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58404253
1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone
CID 162151601
(2-chloro-4-fluorophenyl)thiourea
CID 28888219

Frequently Asked Questions

What is the IUPAC name of O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate?
The IUPAC name of O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate (CID 147228040) is O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate.
What is the SMILES notation for O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate?
The canonical SMILES for O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate is OB1OCc2cc(Cl)c(NC(=S)OCc3ccc(F)cc3)cc21.
What is the InChIKey of O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate?
The InChIKey is CIIXWYNWGPNOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BClFNO3S/c17-13-5-10-8-22-16(20)12(10)6-14(13)19-15(23)21-7-9-1-3-11(18)4-2-9/h1-6,20H,7-8H2,(H,19,23).
What are the key properties of O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate?
O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate has a molecular weight of 351.60 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate is sourced from PubChem (CID 147228040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).