N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine

C15H21F2NS — CID 79958305

IUPACN-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine
SMILESCC(NC1CSCC(C)(C)C1)c1c(F)cccc1F
InChIInChI=1S/C15H21F2NS/c1-10(14-12(16)5-4-6-13(14)17)18-11-7-15(2,3)9-19-8-11/h4-6,10-11,18H,7-9H2,1-3H3
InChIKeyUTRAQDJSVVDXRE-UHFFFAOYSA-N
MW285.40 g/mol
LogP4.15
Rot. Bonds3

About N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine

N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine (PubChem CID 79958305) has the molecular formula C15H21F2NS and a molecular weight of 285.40 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine
PubChem CID79958305
Molecular FormulaC15H21F2NS
Molecular Weight285.40 g/mol
Exact Mass285.14
IUPAC NameN-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine
SMILESCC(NC1CSCC(C)(C)C1)c1c(F)cccc1F
InChIInChI=1S/C15H21F2NS/c1-10(14-12(16)5-4-6-13(14)17)18-11-7-15(2,3)9-19-8-11/h4-6,10-11,18H,7-9H2,1-3H3
InChIKeyUTRAQDJSVVDXRE-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine (CID 79958305) is N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine is CC(NC1CSCC(C)(C)C1)c1c(F)cccc1F.
What is the InChIKey of N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine?
The InChIKey is UTRAQDJSVVDXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NS/c1-10(14-12(16)5-4-6-13(14)17)18-11-7-15(2,3)9-19-8-11/h4-6,10-11,18H,7-9H2,1-3H3.
What are the key properties of N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine?
N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine has a molecular weight of 285.40 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79958305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).