N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

C13H15Cl2FN2S — CID 106166821

IUPACN-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCCC1(C)CCSC(Nc2cc(Cl)c(F)c(Cl)c2)=N1
InChIInChI=1S/C13H15Cl2FN2S/c1-3-13(2)4-5-19-12(18-13)17-8-6-9(14)11(16)10(15)7-8/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyNMQQOHIZWAPDGG-UHFFFAOYSA-N
MW321.25 g/mol
LogP5.21
Rot. Bonds2

About N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 106166821) has the molecular formula C13H15Cl2FN2S and a molecular weight of 321.25 g/mol. Its IUPAC name is N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound NameN-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID106166821
Molecular FormulaC13H15Cl2FN2S
Molecular Weight321.25 g/mol
Exact Mass320.03
IUPAC NameN-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCCC1(C)CCSC(Nc2cc(Cl)c(F)c(Cl)c2)=N1
InChIInChI=1S/C13H15Cl2FN2S/c1-3-13(2)4-5-19-12(18-13)17-8-6-9(14)11(16)10(15)7-8/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyNMQQOHIZWAPDGG-UHFFFAOYSA-N
XLogP5.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.25
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-3-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106165502
N-(4-chlorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106165018
4-ethyl-4-methyl-N-phenyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106164620
N-(2,5-dichlorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106164707
N-(4-bromo-2,6-difluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106166322
N-(2,5-difluoro-4-methylphenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106166788
N-(2,5-difluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106164877
4-ethyl-4-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6-dihydro-1,3-thiazin-2-amine
CID 106165741
N-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106166842
4-ethyl-N-(5-fluoro-2-methylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106165078
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106164830
N-(5-chloro-2-methoxyphenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106164957

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (CID 106166821) is N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is CCC1(C)CCSC(Nc2cc(Cl)c(F)c(Cl)c2)=N1.
What is the InChIKey of N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is NMQQOHIZWAPDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN2S/c1-3-13(2)4-5-19-12(18-13)17-8-6-9(14)11(16)10(15)7-8/h6-7H,3-5H2,1-2H3,(H,17,18).
What are the key properties of N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 321.25 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 106166821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).