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

C15H29N3S — CID 106363166

IUPAC2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)CC(C)NC1=NC2CCCCC2CS1
InChIInChI=1S/C15H29N3S/c1-4-18(5-2)10-12(3)16-15-17-14-9-7-6-8-13(14)11-19-15/h12-14H,4-11H2,1-3H3,(H,16,17)
InChIKeyLFMQTUVNBYZLNV-UHFFFAOYSA-N
MW283.48 g/mol
LogP2.97
Rot. Bonds5

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

2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine (PubChem CID 106363166) has the molecular formula C15H29N3S and a molecular weight of 283.48 g/mol. Its IUPAC name is 2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine
PubChem CID106363166
Molecular FormulaC15H29N3S
Molecular Weight283.48 g/mol
Exact Mass283.21
IUPAC Name2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)CC(C)NC1=NC2CCCCC2CS1
InChIInChI=1S/C15H29N3S/c1-4-18(5-2)10-12(3)16-15-17-14-9-7-6-8-13(14)11-19-15/h12-14H,4-11H2,1-3H3,(H,16,17)
InChIKeyLFMQTUVNBYZLNV-UHFFFAOYSA-N
XLogP2.97
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine?
The IUPAC name of 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) is 2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine?
The canonical SMILES for 2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine is CCN(CC)CC(C)NC1=NC2CCCCC2CS1.
What is the InChIKey of 2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine?
The InChIKey is LFMQTUVNBYZLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3S/c1-4-18(5-2)10-12(3)16-15-17-14-9-7-6-8-13(14)11-19-15/h12-14H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine?
2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine has a molecular weight of 283.48 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-yl)-1-N,1-N-diethylpropane-1,2-diamine is sourced from PubChem (CID 106363166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).