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

C16H22N2S — CID 106362781

IUPACN-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCCc1ccc(NC2=NC3CCCCC3CS2)cc1
InChIInChI=1S/C16H22N2S/c1-2-12-7-9-14(10-8-12)17-16-18-15-6-4-3-5-13(15)11-19-16/h7-10,13,15H,2-6,11H2,1H3,(H,17,18)
InChIKeyAAGVOZAMGLAHLR-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.32
Rot. Bonds2

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

N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106362781) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106362781
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCCc1ccc(NC2=NC3CCCCC3CS2)cc1
InChIInChI=1S/C16H22N2S/c1-2-12-7-9-14(10-8-12)17-16-18-15-6-4-3-5-13(15)11-19-16/h7-10,13,15H,2-6,11H2,1H3,(H,17,18)
InChIKeyAAGVOZAMGLAHLR-UHFFFAOYSA-N
XLogP4.32
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363205
2-[4-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetonitrile
CID 106363191
N-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 114178995
N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363404
N-(4-ethoxy-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363601
N-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362798
N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363400
N-(3-ethylpentan-3-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363396
N-(3,5-dichloro-4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363814
N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362670
N-(4-chloro-3-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363834
N-(3-chloro-4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362626

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106362781) is N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is CCc1ccc(NC2=NC3CCCCC3CS2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is AAGVOZAMGLAHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-2-12-7-9-14(10-8-12)17-16-18-15-6-4-3-5-13(15)11-19-16/h7-10,13,15H,2-6,11H2,1H3,(H,17,18).
What are the key properties of N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 274.43 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106362781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).