S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate

C10H10F3NOS — CID 14795411

IUPACS-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccccc1C(F)(F)F
InChIInChI=1S/C10H10F3NOS/c1-14(2)9(15)16-8-6-4-3-5-7(8)10(11,12)13/h3-6H,1-2H3
InChIKeyRJRJJFQIILDNLJ-UHFFFAOYSA-N
MW249.26 g/mol
LogP3.48
Rot. Bonds1

About S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate

S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 14795411) has the molecular formula C10H10F3NOS and a molecular weight of 249.26 g/mol. Its IUPAC name is S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
PubChem CID14795411
Molecular FormulaC10H10F3NOS
Molecular Weight249.26 g/mol
Exact Mass249.04
IUPAC NameS-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccccc1C(F)(F)F
InChIInChI=1S/C10H10F3NOS/c1-14(2)9(15)16-8-6-4-3-5-7(8)10(11,12)13/h3-6H,1-2H3
InChIKeyRJRJJFQIILDNLJ-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'}

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Related Compounds

2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 62314732
4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one
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CID 21014334
1,1-dimethyl-3-[2-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 110460027
1-(dimethylamino)-1-[2-(trifluoromethyl)phenyl]propan-2-one
CID 67726299
N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide
CID 80665083
S-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate
CID 88930774
1-(dimethylamino)ethylsulfanyl 2-[2-(trifluoromethyl)anilino]benzoate
CID 174989344
2-amino-1-[2-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 157105936
methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate
CID 54095020
1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
N-tert-butyl-N-[2-(trifluoromethyl)phenyl]hydroxylamine
CID 58113742

Frequently Asked Questions

What is the IUPAC name of S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate (CID 14795411) is S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccccc1C(F)(F)F.
What is the InChIKey of S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is RJRJJFQIILDNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NOS/c1-14(2)9(15)16-8-6-4-3-5-7(8)10(11,12)13/h3-6H,1-2H3.
What are the key properties of S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate?
S-[2-(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-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 14795411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).