S-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate

C14H16F3NOS — CID 146036215

IUPACS-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate
SMILESO=C(NC1CCCCC1)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NOS/c15-14(16,17)10-5-4-8-12(9-10)20-13(19)18-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2,(H,18,19)
InChIKeyZOKZDRLTRYGKMO-UHFFFAOYSA-N
MW303.35 g/mol
LogP4.84
Rot. Bonds2

About S-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate

S-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate (PubChem CID 146036215) has the molecular formula C14H16F3NOS and a molecular weight of 303.35 g/mol. Its IUPAC name is S-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate.

Molecular Properties

Compound NameS-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate
PubChem CID146036215
Molecular FormulaC14H16F3NOS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC NameS-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate
SMILESO=C(NC1CCCCC1)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NOS/c15-14(16,17)10-5-4-8-12(9-10)20-13(19)18-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2,(H,18,19)
InChIKeyZOKZDRLTRYGKMO-UHFFFAOYSA-N
XLogP4.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate?
The IUPAC name of S-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate (CID 146036215) is S-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate.
What is the SMILES notation for S-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate?
The canonical SMILES for S-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate is O=C(NC1CCCCC1)Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of S-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate?
The InChIKey is ZOKZDRLTRYGKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NOS/c15-14(16,17)10-5-4-8-12(9-10)20-13(19)18-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2,(H,18,19).
What are the key properties of S-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate?
S-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate has a molecular weight of 303.35 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(trifluoromethyl)phenyl] N-cyclohexylcarbamothioate is sourced from PubChem (CID 146036215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).