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

C14H26N2S — CID 106363664

IUPACN-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCC(NC1=NC2CCCCC2CS1)C(C)(C)C
InChIInChI=1S/C14H26N2S/c1-10(14(2,3)4)15-13-16-12-8-6-5-7-11(12)9-17-13/h10-12H,5-9H2,1-4H3,(H,15,16)
InChIKeyUBEPDQNBWLISHU-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.67
Rot. Bonds1

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

N-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 106363664) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID106363664
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC NameN-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCC(NC1=NC2CCCCC2CS1)C(C)(C)C
InChIInChI=1S/C14H26N2S/c1-10(14(2,3)4)15-13-16-12-8-6-5-7-11(12)9-17-13/h10-12H,5-9H2,1-4H3,(H,15,16)
InChIKeyUBEPDQNBWLISHU-UHFFFAOYSA-N
XLogP3.67
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 106363664) is N-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is CC(NC1=NC2CCCCC2CS1)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is UBEPDQNBWLISHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-10(14(2,3)4)15-13-16-12-8-6-5-7-11(12)9-17-13/h10-12H,5-9H2,1-4H3,(H,15,16).
What are the key properties of N-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 254.44 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 106363664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).