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

C15H28N2S — CID 114178995

IUPACN-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCCC(CC)(CC)NC1=NC2CCCCC2CS1
InChIInChI=1S/C15H28N2S/c1-4-15(5-2,6-3)17-14-16-13-10-8-7-9-12(13)11-18-14/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyHPKWKBKXGMSXTH-UHFFFAOYSA-N
MW268.47 g/mol
LogP4.21
Rot. Bonds4

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

N-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 114178995) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is N-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID114178995
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC NameN-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCCC(CC)(CC)NC1=NC2CCCCC2CS1
InChIInChI=1S/C15H28N2S/c1-4-15(5-2,6-3)17-14-16-13-10-8-7-9-12(13)11-18-14/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyHPKWKBKXGMSXTH-UHFFFAOYSA-N
XLogP4.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(3-ethylpentan-3-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363396
N-(4-ethylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362781
2-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1,1-dimethylhydrazine
CID 106363567
4-ethyl-N-(3-ethylpentan-3-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 65038636
N-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363664
N-(4-propylcyclohexyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363049
N-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363205
2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 106363166
4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-ylcarbamic acid
CID 57475820
N-(1-cyclohexylethyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363216
N-(1-ethylpiperidin-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362995
N-[2-(1,3-thiazol-2-yl)propan-2-yl]-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 114179100

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 114178995) is N-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is CCC(CC)(CC)NC1=NC2CCCCC2CS1.
What is the InChIKey of N-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is HPKWKBKXGMSXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-4-15(5-2,6-3)17-14-16-13-10-8-7-9-12(13)11-18-14/h12-13H,4-11H2,1-3H3,(H,16,17).
What are the key properties of N-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 268.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpentan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 114178995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).