N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

C14H18F2N2S2 — CID 106164853

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCCC1(C)CCSC(Nc2ccccc2SC(F)F)=N1
InChIInChI=1S/C14H18F2N2S2/c1-3-14(2)8-9-19-13(18-14)17-10-6-4-5-7-11(10)20-12(15)16/h4-7,12H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyAPRKPEPNFYNVCQ-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.07
Rot. Bonds4

About N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 106164853) has the molecular formula C14H18F2N2S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID106164853
Molecular FormulaC14H18F2N2S2
Molecular Weight316.44 g/mol
Exact Mass316.09
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCCC1(C)CCSC(Nc2ccccc2SC(F)F)=N1
InChIInChI=1S/C14H18F2N2S2/c1-3-14(2)8-9-19-13(18-14)17-10-6-4-5-7-11(10)20-12(15)16/h4-7,12H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyAPRKPEPNFYNVCQ-UHFFFAOYSA-N
XLogP5.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (CID 106164853) is N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is CCC1(C)CCSC(Nc2ccccc2SC(F)F)=N1.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is APRKPEPNFYNVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2S2/c1-3-14(2)8-9-19-13(18-14)17-10-6-4-5-7-11(10)20-12(15)16/h4-7,12H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 316.44 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 106164853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).