S-[tris(4-fluorophenyl)methyl] carbamothioate

C20H14F3NOS — CID 24886988

IUPACS-[tris(4-fluorophenyl)methyl] carbamothioate
SMILESNC(=O)SC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H14F3NOS/c21-16-7-1-13(2-8-16)20(26-19(24)25,14-3-9-17(22)10-4-14)15-5-11-18(23)12-6-15/h1-12H,(H2,24,25)
InChIKeyKDWJQCAKFSJWGF-UHFFFAOYSA-N
MW373.40 g/mol
LogP5.21
Rot. Bonds4

About S-[tris(4-fluorophenyl)methyl] carbamothioate

S-[tris(4-fluorophenyl)methyl] carbamothioate (PubChem CID 24886988) has the molecular formula C20H14F3NOS and a molecular weight of 373.40 g/mol. Its IUPAC name is S-[tris(4-fluorophenyl)methyl] carbamothioate.

Molecular Properties

Compound NameS-[tris(4-fluorophenyl)methyl] carbamothioate
PubChem CID24886988
Molecular FormulaC20H14F3NOS
Molecular Weight373.40 g/mol
Exact Mass373.07
IUPAC NameS-[tris(4-fluorophenyl)methyl] carbamothioate
SMILESNC(=O)SC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H14F3NOS/c21-16-7-1-13(2-8-16)20(26-19(24)25,14-3-9-17(22)10-4-14)15-5-11-18(23)12-6-15/h1-12H,(H2,24,25)
InChIKeyKDWJQCAKFSJWGF-UHFFFAOYSA-N
XLogP5.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.40
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(4-fluorophenyl)-2-sulfanylacetamide
CID 87771670
2,2,2-tris(4-fluorophenyl)acetic acid
CID 91545050
2-amino-2-(4-fluorophenyl)-2-hydroxyacetic acid
CID 70123452
2-amino-3-fluoro-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 105486323
2-(4-fluorophenyl)propan-2-amine
CID 13025665
2-fluoro-2-(4-fluorophenyl)propanedioic acid
CID 139618704
chloromethane;4-fluorobenzamide
CID 158476805
2-fluoro-2,2-bis(4-fluorophenyl)acetate
CID 20636369
1,1-difluoro-1-(4-fluorophenyl)propan-2-one
CID 83854791
carbamic acid;4-fluorophenol
CID 67037635
2-[4-[(4-fluorophenyl)methyl]phenyl]-2-methylpropanamide
CID 70707919
(2R)-2-amino-2-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 130618697

Frequently Asked Questions

What is the IUPAC name of S-[tris(4-fluorophenyl)methyl] carbamothioate?
The IUPAC name of S-[tris(4-fluorophenyl)methyl] carbamothioate (CID 24886988) is S-[tris(4-fluorophenyl)methyl] carbamothioate.
What is the SMILES notation for S-[tris(4-fluorophenyl)methyl] carbamothioate?
The canonical SMILES for S-[tris(4-fluorophenyl)methyl] carbamothioate is NC(=O)SC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of S-[tris(4-fluorophenyl)methyl] carbamothioate?
The InChIKey is KDWJQCAKFSJWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NOS/c21-16-7-1-13(2-8-16)20(26-19(24)25,14-3-9-17(22)10-4-14)15-5-11-18(23)12-6-15/h1-12H,(H2,24,25).
What are the key properties of S-[tris(4-fluorophenyl)methyl] carbamothioate?
S-[tris(4-fluorophenyl)methyl] carbamothioate has a molecular weight of 373.40 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[tris(4-fluorophenyl)methyl] carbamothioate is sourced from PubChem (CID 24886988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).