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

C9H11FN2OS — CID 75412050

IUPACS-(2-amino-4-fluorophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(F)cc1N
InChIInChI=1S/C9H11FN2OS/c1-12(2)9(13)14-8-4-3-6(10)5-7(8)11/h3-5H,11H2,1-2H3
InChIKeyACTMQXKVRVHNGI-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.18
Rot. Bonds1

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

S-(2-amino-4-fluorophenyl) N,N-dimethylcarbamothioate (PubChem CID 75412050) has the molecular formula C9H11FN2OS and a molecular weight of 214.27 g/mol. Its IUPAC name is S-(2-amino-4-fluorophenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(2-amino-4-fluorophenyl) N,N-dimethylcarbamothioate
PubChem CID75412050
Molecular FormulaC9H11FN2OS
Molecular Weight214.27 g/mol
Exact Mass214.06
IUPAC NameS-(2-amino-4-fluorophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(F)cc1N
InChIInChI=1S/C9H11FN2OS/c1-12(2)9(13)14-8-4-3-6(10)5-7(8)11/h3-5H,11H2,1-2H3
InChIKeyACTMQXKVRVHNGI-UHFFFAOYSA-N
XLogP2.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.18
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'}

Analyze S-(2-amino-4-fluorophenyl) 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-(2-amino-4-fluorophenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(2-amino-4-fluorophenyl) N,N-dimethylcarbamothioate (CID 75412050) is S-(2-amino-4-fluorophenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(2-amino-4-fluorophenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(2-amino-4-fluorophenyl) N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(F)cc1N.
What is the InChIKey of S-(2-amino-4-fluorophenyl) N,N-dimethylcarbamothioate?
The InChIKey is ACTMQXKVRVHNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2OS/c1-12(2)9(13)14-8-4-3-6(10)5-7(8)11/h3-5H,11H2,1-2H3.
What are the key properties of S-(2-amino-4-fluorophenyl) N,N-dimethylcarbamothioate?
S-(2-amino-4-fluorophenyl) N,N-dimethylcarbamothioate has a molecular weight of 214.27 g/mol, XLogP of 2.18, 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-fluorophenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 75412050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).