S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate

C10H10F3NOS — CID 19794848

IUPACS-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NOS/c1-14(2)9(15)16-8-5-3-7(4-6-8)10(11,12)13/h3-6H,1-2H3
InChIKeyPOMATWABWDFRFT-UHFFFAOYSA-N
MW249.26 g/mol
LogP3.48
Rot. Bonds1

About S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate

S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 19794848) has the molecular formula C10H10F3NOS and a molecular weight of 249.26 g/mol. Its IUPAC name is S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
PubChem CID19794848
Molecular FormulaC10H10F3NOS
Molecular Weight249.26 g/mol
Exact Mass249.04
IUPAC NameS-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NOS/c1-14(2)9(15)16-8-5-3-7(4-6-8)10(11,12)13/h3-6H,1-2H3
InChIKeyPOMATWABWDFRFT-UHFFFAOYSA-N
XLogP3.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate (CID 19794848) is S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is POMATWABWDFRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NOS/c1-14(2)9(15)16-8-5-3-7(4-6-8)10(11,12)13/h3-6H,1-2H3.
What are the key properties of S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate?
S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 249.26 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 19794848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).