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

C13H16ClIN2S — CID 106166842

IUPACN-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCCC1(C)CCSC(Nc2ccc(Cl)cc2I)=N1
InChIInChI=1S/C13H16ClIN2S/c1-3-13(2)6-7-18-12(17-13)16-11-5-4-9(14)8-10(11)15/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyCBFIVKFOHJIWPY-UHFFFAOYSA-N
MW394.71 g/mol
LogP5.02
Rot. Bonds2

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

N-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 106166842) has the molecular formula C13H16ClIN2S and a molecular weight of 394.71 g/mol. Its IUPAC name is N-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound NameN-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID106166842
Molecular FormulaC13H16ClIN2S
Molecular Weight394.71 g/mol
Exact Mass393.98
IUPAC NameN-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESCCC1(C)CCSC(Nc2ccc(Cl)cc2I)=N1
InChIInChI=1S/C13H16ClIN2S/c1-3-13(2)6-7-18-12(17-13)16-11-5-4-9(14)8-10(11)15/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyCBFIVKFOHJIWPY-UHFFFAOYSA-N
XLogP5.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.71
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dichlorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106164707
N-(5-chloro-2-methoxyphenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106164957
N-(4-chlorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106165018
N-(2,5-difluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106164877
N-(4-bromo-2-methylphenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 114152526
N-(5-chloro-2-methylphenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine
CID 64550272
N-(4-chloro-3-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106165502
N-(5-chloro-2-methoxyphenyl)-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine
CID 64549229
N-(2,5-difluoro-4-methylphenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106166788
4-ethyl-N-(5-fluoro-2-methylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106165078
N-(3,5-dichloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106166821
4-ethyl-4-methyl-N-phenyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106164620

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of N-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (CID 106166842) is N-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for N-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for N-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is CCC1(C)CCSC(Nc2ccc(Cl)cc2I)=N1.
What is the InChIKey of N-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is CBFIVKFOHJIWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2S/c1-3-13(2)6-7-18-12(17-13)16-11-5-4-9(14)8-10(11)15/h4-5,8H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of N-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
N-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 394.71 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-iodophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 106166842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).