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

C9H10ClFN2OS — CID 14810664

IUPACS-(2-amino-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1c(N)cc(Cl)cc1F
InChIInChI=1S/C9H10ClFN2OS/c1-13(2)9(14)15-8-6(11)3-5(10)4-7(8)12/h3-4H,12H2,1-2H3
InChIKeyGXABODGAWKTSEI-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.84
Rot. Bonds1

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

S-(2-amino-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate (PubChem CID 14810664) has the molecular formula C9H10ClFN2OS and a molecular weight of 248.71 g/mol. Its IUPAC name is S-(2-amino-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(2-amino-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate
PubChem CID14810664
Molecular FormulaC9H10ClFN2OS
Molecular Weight248.71 g/mol
Exact Mass248.02
IUPAC NameS-(2-amino-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1c(N)cc(Cl)cc1F
InChIInChI=1S/C9H10ClFN2OS/c1-13(2)9(14)15-8-6(11)3-5(10)4-7(8)12/h3-4H,12H2,1-2H3
InChIKeyGXABODGAWKTSEI-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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Frequently Asked Questions

What is the IUPAC name of S-(2-amino-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(2-amino-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate (CID 14810664) is S-(2-amino-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(2-amino-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(2-amino-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1c(N)cc(Cl)cc1F.
What is the InChIKey of S-(2-amino-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate?
The InChIKey is GXABODGAWKTSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2OS/c1-13(2)9(14)15-8-6(11)3-5(10)4-7(8)12/h3-4H,12H2,1-2H3.
What are the key properties of S-(2-amino-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate?
S-(2-amino-4-chloro-6-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-4-chloro-6-fluorophenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 14810664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).