N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide

C24H29BrF4N2O2SSi — CID 90221740

IUPACN-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H](F)[C@](NC(=S)NC(=O)c1ccccc1)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C24H29BrF4N2O2SSi/c1-23(2,3)35(4,5)33-14-19(27)24(21(28)29,17-13-16(25)11-12-18(17)26)31-22(34)30-20(32)15-9-7-6-8-10-15/h6-13,19,21H,14H2,1-5H3,(H2,30,31,32,34)/t19-,24+/m0/s1
InChIKeyBQZVQMRQGGEMLN-YADARESESA-N
MW593.56 g/mol
LogP6.71
Rot. Bonds8

About N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide

N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide (PubChem CID 90221740) has the molecular formula C24H29BrF4N2O2SSi and a molecular weight of 593.56 g/mol. Its IUPAC name is N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide
PubChem CID90221740
Molecular FormulaC24H29BrF4N2O2SSi
Molecular Weight593.56 g/mol
Exact Mass592.08
IUPAC NameN-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H](F)[C@](NC(=S)NC(=O)c1ccccc1)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C24H29BrF4N2O2SSi/c1-23(2,3)35(4,5)33-14-19(27)24(21(28)29,17-13-16(25)11-12-18(17)26)31-22(34)30-20(32)15-9-7-6-8-10-15/h6-13,19,21H,14H2,1-5H3,(H2,30,31,32,34)/t19-,24+/m0/s1
InChIKeyBQZVQMRQGGEMLN-YADARESESA-N
XLogP6.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.56
LogP ≤ 56.71
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide (CID 90221740) is N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide is CC(C)(C)[Si](C)(C)OC[C@H](F)[C@](NC(=S)NC(=O)c1ccccc1)(c1cc(Br)ccc1F)C(F)F.
What is the InChIKey of N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide?
The InChIKey is BQZVQMRQGGEMLN-YADARESESA-N. The full InChI is InChI=1S/C24H29BrF4N2O2SSi/c1-23(2,3)35(4,5)33-14-19(27)24(21(28)29,17-13-16(25)11-12-18(17)26)31-22(34)30-20(32)15-9-7-6-8-10-15/h6-13,19,21H,14H2,1-5H3,(H2,30,31,32,34)/t19-,24+/m0/s1.
What are the key properties of N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide?
N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide has a molecular weight of 593.56 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide is sourced from PubChem (CID 90221740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).