S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate

C9H10ClFN2OS — CID 11107715

IUPACS-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)SC1=C(C=C(C(=C1)N)F)Cl
InChIInChI=1S/C9H10ClFN2OS/c1-13(2)9(14)15-8-4-7(12)6(11)3-5(8)10/h3-4H,12H2,1-2H3
InChIKeyUFIUFBBBHNNUQN-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.30
Rot. Bonds2

About S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate

S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate (PubChem CID 11107715) has the molecular formula C9H10ClFN2OS and a molecular weight of 248.71 g/mol. Its IUPAC name is S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
PubChem CID11107715
Molecular FormulaC9H10ClFN2OS
Molecular Weight248.71 g/mol
Exact Mass248.02
IUPAC NameS-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)SC1=C(C=C(C(=C1)N)F)Cl
InChIInChI=1S/C9H10ClFN2OS/c1-13(2)9(14)15-8-4-7(12)6(11)3-5(8)10/h3-4H,12H2,1-2H3
InChIKeyUFIUFBBBHNNUQN-UHFFFAOYSA-N
XLogP2.30
TPSA71.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity242

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-2-fluoro-5-(2-methylpropylsulfanyl)aniline
CID 13711487
1-Chloro-5-fluoro-4-isocyanato-2-propan-2-ylsulfanylbenzene
CID 13711489
S-(2-chloro-4-fluoro-5-nitrophenyl) N,N-dimethylcarbamothioate
CID 13728020
4-Chloro-2-fluoro-5-propan-2-ylsulfanylaniline
CID 14800390
4-Chloro-2-fluoro-5-methylsulfanylaniline
CID 19047119
Propyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate
CID 22073018
4-Chloro-2-fluoro-5-propylsulfanylaniline
CID 22073031
Butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate
CID 22073036
Butan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate
CID 22073065
Propan-2-yl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate
CID 22073076
5-Butan-2-ylsulfanyl-4-chloro-2-fluoroaniline
CID 22073096
5-But-2-ynylsulfanyl-4-chloro-2-fluoroaniline
CID 22073112

Frequently Asked Questions

What is the IUPAC name of S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate (CID 11107715) is S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate is CN(C)C(=O)SC1=C(C=C(C(=C1)N)F)Cl.
What is the InChIKey of S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate?
The InChIKey is UFIUFBBBHNNUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2OS/c1-13(2)9(14)15-8-4-7(12)6(11)3-5(8)10/h3-4H,12H2,1-2H3.
What are the key properties of S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate?
S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate has a molecular weight of 248.71 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 11107715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).