O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate

C24H25BFNO4S — CID 154606067

IUPACO-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate
SMILESCC1(C)OB(c2ccc(-c3ccc(COC(=S)Nc4ccc(F)cc4)cc3)o2)OC1(C)C
InChIInChI=1S/C24H25BFNO4S/c1-23(2)24(3,4)31-25(30-23)21-14-13-20(29-21)17-7-5-16(6-8-17)15-28-22(32)27-19-11-9-18(26)10-12-19/h5-14H,15H2,1-4H3,(H,27,32)
InChIKeyBCJBCRGGXAFHNW-UHFFFAOYSA-N
MW453.34 g/mol
LogP5.30
Rot. Bonds5

About O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate

O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate (PubChem CID 154606067) has the molecular formula C24H25BFNO4S and a molecular weight of 453.34 g/mol. Its IUPAC name is O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate.

Molecular Properties

Compound NameO-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate
PubChem CID154606067
Molecular FormulaC24H25BFNO4S
Molecular Weight453.34 g/mol
Exact Mass453.16
IUPAC NameO-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate
SMILESCC1(C)OB(c2ccc(-c3ccc(COC(=S)Nc4ccc(F)cc4)cc3)o2)OC1(C)C
InChIInChI=1S/C24H25BFNO4S/c1-23(2)24(3,4)31-25(30-23)21-14-13-20(29-21)17-7-5-16(6-8-17)15-28-22(32)27-19-11-9-18(26)10-12-19/h5-14H,15H2,1-4H3,(H,27,32)
InChIKeyBCJBCRGGXAFHNW-UHFFFAOYSA-N
XLogP5.30
TPSA52.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate with MolForge

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Related Compounds

ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 171823999
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea
CID 9215880
[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate
CID 154605991
O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
CID 147228040
N-(4-chlorophenyl)-5-(4-fluorophenyl)furan-2-carboxamide
CID 18871483
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]ethanone
CID 125180268
N-[4-(cyanomethyl)phenyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 27163463
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
N-(3-amino-4-methoxyphenyl)-5-(4-fluorophenyl)furan-2-carboxamide
CID 91689974
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-1-[4-(propan-2-yloxymethyl)phenyl]methanamine
CID 55738362
1-[5-(4-fluorophenyl)furan-2-yl]propan-1-one
CID 62632212
(4-fluorophenyl)methyl (2S)-2-(4-fluoroanilino)propanoate
CID 57047709

Frequently Asked Questions

What is the IUPAC name of O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate?
The IUPAC name of 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) is O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate.
What is the SMILES notation for O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate?
The canonical SMILES for O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate is CC1(C)OB(c2ccc(-c3ccc(COC(=S)Nc4ccc(F)cc4)cc3)o2)OC1(C)C.
What is the InChIKey of O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate?
The InChIKey is BCJBCRGGXAFHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BFNO4S/c1-23(2)24(3,4)31-25(30-23)21-14-13-20(29-21)17-7-5-16(6-8-17)15-28-22(32)27-19-11-9-18(26)10-12-19/h5-14H,15H2,1-4H3,(H,27,32).
What are the key properties of O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate?
O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate has a molecular weight of 453.34 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]phenyl]methyl] N-(4-fluorophenyl)carbamothioate is sourced from PubChem (CID 154606067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).