4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine

C13H16Cl3NS — CID 79951111

IUPAC4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine
SMILESCC1(C)CCSCC1Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl3NS/c1-13(2)3-4-18-7-11(13)17-12-9(15)5-8(14)6-10(12)16/h5-6,11,17H,3-4,7H2,1-2H3
InChIKeyZLNOWSBTOLWYNR-UHFFFAOYSA-N
MW324.70 g/mol
LogP5.59
Rot. Bonds2

About 4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine

4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine (PubChem CID 79951111) has the molecular formula C13H16Cl3NS and a molecular weight of 324.70 g/mol. Its IUPAC name is 4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine
PubChem CID79951111
Molecular FormulaC13H16Cl3NS
Molecular Weight324.70 g/mol
Exact Mass323.01
IUPAC Name4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine
SMILESCC1(C)CCSCC1Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl3NS/c1-13(2)3-4-18-7-11(13)17-12-9(15)5-8(14)6-10(12)16/h5-6,11,17H,3-4,7H2,1-2H3
InChIKeyZLNOWSBTOLWYNR-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.70
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine (CID 79951111) is 4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine is CC1(C)CCSCC1Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine?
The InChIKey is ZLNOWSBTOLWYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NS/c1-13(2)3-4-18-7-11(13)17-12-9(15)5-8(14)6-10(12)16/h5-6,11,17H,3-4,7H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine?
4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine has a molecular weight of 324.70 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(2,4,6-trichlorophenyl)thian-3-amine is sourced from PubChem (CID 79951111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).