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

C18H26N2S — CID 106363353

IUPACN-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCC(C)(C)c1ccccc1NC1=NC2CCCCC2CS1
InChIInChI=1S/C18H26N2S/c1-18(2,3)14-9-5-7-11-16(14)20-17-19-15-10-6-4-8-13(15)12-21-17/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3,(H,19,20)
InChIKeyYLPKIFCTRJQPPO-UHFFFAOYSA-N
MW302.49 g/mol
LogP5.06
Rot. Bonds1

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

N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106363353) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106363353
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC NameN-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCC(C)(C)c1ccccc1NC1=NC2CCCCC2CS1
InChIInChI=1S/C18H26N2S/c1-18(2,3)14-9-5-7-11-16(14)20-17-19-15-10-6-4-8-13(15)12-21-17/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3,(H,19,20)
InChIKeyYLPKIFCTRJQPPO-UHFFFAOYSA-N
XLogP5.06
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106363353) is N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is CC(C)(C)c1ccccc1NC1=NC2CCCCC2CS1.
What is the InChIKey of N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is YLPKIFCTRJQPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-18(2,3)14-9-5-7-11-16(14)20-17-19-15-10-6-4-8-13(15)12-21-17/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3,(H,19,20).
What are the key properties of N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 302.49 g/mol, XLogP of 5.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106363353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).