N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine

C13H13Cl3N2S — CID 106362533

IUPACN-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
SMILESClc1cc(Cl)c(NC2=NC3CCCC3CS2)c(Cl)c1
InChIInChI=1S/C13H13Cl3N2S/c14-8-4-9(15)12(10(16)5-8)18-13-17-11-3-1-2-7(11)6-19-13/h4-5,7,11H,1-3,6H2,(H,17,18)
InChIKeyOYZGENJDRGQJQQ-UHFFFAOYSA-N
MW335.69 g/mol
LogP5.33
Rot. Bonds1

About N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine

N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine (PubChem CID 106362533) has the molecular formula C13H13Cl3N2S and a molecular weight of 335.69 g/mol. Its IUPAC name is N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine.

Molecular Properties

Compound NameN-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
PubChem CID106362533
Molecular FormulaC13H13Cl3N2S
Molecular Weight335.69 g/mol
Exact Mass333.99
IUPAC NameN-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
SMILESClc1cc(Cl)c(NC2=NC3CCCC3CS2)c(Cl)c1
InChIInChI=1S/C13H13Cl3N2S/c14-8-4-9(15)12(10(16)5-8)18-13-17-11-3-1-2-7(11)6-19-13/h4-5,7,11H,1-3,6H2,(H,17,18)
InChIKeyOYZGENJDRGQJQQ-UHFFFAOYSA-N
XLogP5.33
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.69
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine with MolForge

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Related Compounds

N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363814
N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362847
N-(3-chloro-4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362626
N-(4-chloro-3-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363834
N-(2,4-dibromophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362987
N-(2,3-dihydro-1H-inden-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362713
N-(1,5-dimethylpyrazol-3-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 114253744
N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363400
N-(4-fluoro-3-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363764
N-(2-bromo-4-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362823
N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 114178851
N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362670

Frequently Asked Questions

What is the IUPAC name of N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine?
The IUPAC name of N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine (CID 106362533) is N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine.
What is the SMILES notation for N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine?
The canonical SMILES for N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine is Clc1cc(Cl)c(NC2=NC3CCCC3CS2)c(Cl)c1.
What is the InChIKey of N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine?
The InChIKey is OYZGENJDRGQJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2S/c14-8-4-9(15)12(10(16)5-8)18-13-17-11-3-1-2-7(11)6-19-13/h4-5,7,11H,1-3,6H2,(H,17,18).
What are the key properties of N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine?
N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine has a molecular weight of 335.69 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,6-trichlorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine is sourced from PubChem (CID 106362533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).