S-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate

C9H10ClFN2OS — CID 14810665

IUPACS-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1c(N)cc(F)cc1Cl
InChIInChI=1S/C9H10ClFN2OS/c1-13(2)9(14)15-8-6(10)3-5(11)4-7(8)12/h3-4H,12H2,1-2H3
InChIKeyNQXDSALUBNHNBJ-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.84
Rot. Bonds1

About S-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate

S-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate (PubChem CID 14810665) has the molecular formula C9H10ClFN2OS and a molecular weight of 248.71 g/mol. Its IUPAC name is S-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
PubChem CID14810665
Molecular FormulaC9H10ClFN2OS
Molecular Weight248.71 g/mol
Exact Mass248.02
IUPAC NameS-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1c(N)cc(F)cc1Cl
InChIInChI=1S/C9H10ClFN2OS/c1-13(2)9(14)15-8-6(10)3-5(11)4-7(8)12/h3-4H,12H2,1-2H3
InChIKeyNQXDSALUBNHNBJ-UHFFFAOYSA-N
XLogP2.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
CID 11107715
1-Chloro-2-(fluoromethylsulfanyl)-3-isocyanatobenzene
CID 21332240
S-(4-chloro-2-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate
CID 14810662
S-(2-chloro-4-fluoro-6-nitrophenyl) N,N-dimethylcarbamothioate
CID 14810663
S-(2-amino-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate
CID 14810664
2-(2-amino-6-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 43304736
S-[2-[(2-chloro-4-fluorophenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
CID 52474245
S-(2-Amino-4-fluorophenyl) dimethylcarbamothioate
CID 75412050
5-Chloro-2-[2-(dimethylamino)ethylsulfanyl]-4-fluoroaniline
CID 80353749
(2-Amino-6-chloro-4-fluorophenyl) thiocyanate
CID 107371221
2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N,N-diethylacetamide
CID 114233303
S-(2-amino-6-fluorophenyl) N,N-dimethylcarbamothioate
CID 130018526

Frequently Asked Questions

What is the IUPAC name of S-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate (CID 14810665) is S-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1c(N)cc(F)cc1Cl.
What is the InChIKey of S-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate?
The InChIKey is NQXDSALUBNHNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2OS/c1-13(2)9(14)15-8-6(10)3-5(11)4-7(8)12/h3-4H,12H2,1-2H3.
What are the key properties of S-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate?
S-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate has a molecular weight of 248.71 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-amino-6-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 14810665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).