O-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate

C20H14F3NOS — CID 90781690

IUPACO-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate
SMILESNC(=S)OC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C20H14F3NOS/c21-15-9-5-13(6-10-15)20(25-19(24)26,14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)23/h1-12H,(H2,24,26)
InChIKeyUMDCJQNMENCNOL-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.66
Rot. Bonds4

About O-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate

O-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate (PubChem CID 90781690) has the molecular formula C20H14F3NOS and a molecular weight of 373.40 g/mol. Its IUPAC name is O-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate.

Molecular Properties

Compound NameO-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate
PubChem CID90781690
Molecular FormulaC20H14F3NOS
Molecular Weight373.40 g/mol
Exact Mass373.07
IUPAC NameO-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate
SMILESNC(=S)OC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C20H14F3NOS/c21-15-9-5-13(6-10-15)20(25-19(24)26,14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)23/h1-12H,(H2,24,26)
InChIKeyUMDCJQNMENCNOL-UHFFFAOYSA-N
XLogP4.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate?
The IUPAC name of O-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate (CID 90781690) is O-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate.
What is the SMILES notation for O-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate?
The canonical SMILES for O-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate is NC(=S)OC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccccc1F.
What is the InChIKey of O-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate?
The InChIKey is UMDCJQNMENCNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NOS/c21-15-9-5-13(6-10-15)20(25-19(24)26,14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)23/h1-12H,(H2,24,26).
What are the key properties of O-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate?
O-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate has a molecular weight of 373.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl] carbamothioate is sourced from PubChem (CID 90781690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).