1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine

C11H12Cl3NOS — CID 54981949

IUPAC1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine
SMILESO=S1CCC(Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C11H12Cl3NOS/c12-7-5-9(13)11(10(14)6-7)15-8-1-3-17(16)4-2-8/h5-6,8,15H,1-4H2
InChIKeyJJMYBBZWTRRNAI-UHFFFAOYSA-N
MW312.65 g/mol
LogP3.97
Rot. Bonds2

About 1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine

1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine (PubChem CID 54981949) has the molecular formula C11H12Cl3NOS and a molecular weight of 312.65 g/mol. Its IUPAC name is 1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine.

Molecular Properties

Compound Name1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine
PubChem CID54981949
Molecular FormulaC11H12Cl3NOS
Molecular Weight312.65 g/mol
Exact Mass310.97
IUPAC Name1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine
SMILESO=S1CCC(Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C11H12Cl3NOS/c12-7-5-9(13)11(10(14)6-7)15-8-1-3-17(16)4-2-8/h5-6,8,15H,1-4H2
InChIKeyJJMYBBZWTRRNAI-UHFFFAOYSA-N
XLogP3.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.65
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine?
The IUPAC name of 1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine (CID 54981949) is 1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine.
What is the SMILES notation for 1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine?
The canonical SMILES for 1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine is O=S1CCC(Nc2c(Cl)cc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine?
The InChIKey is JJMYBBZWTRRNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NOS/c12-7-5-9(13)11(10(14)6-7)15-8-1-3-17(16)4-2-8/h5-6,8,15H,1-4H2.
What are the key properties of 1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine?
1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine has a molecular weight of 312.65 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine is sourced from PubChem (CID 54981949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).