N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

C16H22N2S — CID 106362748

IUPACN-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCc1ccc(NC2=NC3CCCCC3CS2)c(C)c1
InChIInChI=1S/C16H22N2S/c1-11-7-8-14(12(2)9-11)17-16-18-15-6-4-3-5-13(15)10-19-16/h7-9,13,15H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyPBKAXNXRMOALHY-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.38
Rot. Bonds1

About N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106362748) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106362748
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCc1ccc(NC2=NC3CCCCC3CS2)c(C)c1
InChIInChI=1S/C16H22N2S/c1-11-7-8-14(12(2)9-11)17-16-18-15-6-4-3-5-13(15)10-19-16/h7-9,13,15H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyPBKAXNXRMOALHY-UHFFFAOYSA-N
XLogP4.38
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine with MolForge

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Related Compounds

N-(2,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362621
N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363353
N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362670
N-(3-bromo-2-methylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363835
N-(4-bromo-2-chlorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362847
4-benzyl-N-(2,4-dimethylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 63261345
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-(1,5-dimethylpyrazol-3-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 114253744
N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363404
2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1,1-dimethylhydrazine
CID 106363567
N-[2-(2-methoxyethyl)phenyl]-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363777

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106362748) is N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is Cc1ccc(NC2=NC3CCCCC3CS2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is PBKAXNXRMOALHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-11-7-8-14(12(2)9-11)17-16-18-15-6-4-3-5-13(15)10-19-16/h7-9,13,15H,3-6,10H2,1-2H3,(H,17,18).
What are the key properties of N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 274.43 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106362748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).