N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine

C11H12Cl2FNOS — CID 83076577

IUPACN-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine
SMILESO=S1CCC(Nc2c(Cl)cc(F)cc2Cl)CC1
InChIInChI=1S/C11H12Cl2FNOS/c12-9-5-7(14)6-10(13)11(9)15-8-1-3-17(16)4-2-8/h5-6,8,15H,1-4H2
InChIKeyKCDITIHWOMFGAT-UHFFFAOYSA-N
MW296.19 g/mol
LogP3.46
Rot. Bonds2

About N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine

N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine (PubChem CID 83076577) has the molecular formula C11H12Cl2FNOS and a molecular weight of 296.19 g/mol. Its IUPAC name is N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine
PubChem CID83076577
Molecular FormulaC11H12Cl2FNOS
Molecular Weight296.19 g/mol
Exact Mass295.00
IUPAC NameN-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine
SMILESO=S1CCC(Nc2c(Cl)cc(F)cc2Cl)CC1
InChIInChI=1S/C11H12Cl2FNOS/c12-9-5-7(14)6-10(13)11(9)15-8-1-3-17(16)4-2-8/h5-6,8,15H,1-4H2
InChIKeyKCDITIHWOMFGAT-UHFFFAOYSA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine 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 N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine?
The IUPAC name of N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine (CID 83076577) is N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine?
The canonical SMILES for N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine is O=S1CCC(Nc2c(Cl)cc(F)cc2Cl)CC1.
What is the InChIKey of N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine?
The InChIKey is KCDITIHWOMFGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2FNOS/c12-9-5-7(14)6-10(13)11(9)15-8-1-3-17(16)4-2-8/h5-6,8,15H,1-4H2.
What are the key properties of N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine?
N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine has a molecular weight of 296.19 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-4-fluorophenyl)-1-oxothian-4-amine is sourced from PubChem (CID 83076577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).