4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine

C12H15N3OS — CID 140709737

IUPAC4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
SMILESNC1=NC2c3cc(N)ccc3OCCC2SC1
InChIInChI=1S/C12H15N3OS/c13-7-1-2-9-8(5-7)12-10(3-4-16-9)17-6-11(14)15-12/h1-2,5,10,12H,3-4,6,13H2,(H2,14,15)
InChIKeyMGNWZLVVRWBVFQ-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.57
Rot. Bonds

About 4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine

4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine (PubChem CID 140709737) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine.

Molecular Properties

Compound Name4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
PubChem CID140709737
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
SMILESNC1=NC2c3cc(N)ccc3OCCC2SC1
InChIInChI=1S/C12H15N3OS/c13-7-1-2-9-8(5-7)12-10(3-4-16-9)17-6-11(14)15-12/h1-2,5,10,12H,3-4,6,13H2,(H2,14,15)
InChIKeyMGNWZLVVRWBVFQ-UHFFFAOYSA-N
XLogP1.57
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine
CID 90301354
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline
CID 104768622
4-N-cyclopropyl-3,4-dihydro-2H-chromene-4,7-diamine
CID 105456603
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802
4-N-cyclopentyl-3,4-dihydro-2H-chromene-4,7-diamine
CID 105491701
1-N-(3,4-dihydro-2H-chromen-4-yl)-2-methylbenzene-1,4-diamine
CID 62364894
(5S)-5-(5-amino-2-fluorophenyl)-2,5,6,7-tetrahydro-1,4-oxazepin-3-amine
CID 163838579
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
CID 104768616
(3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
CID 129451298
2,3-dimethyl-2,3-dihydro-1-benzofuran-5-amine
CID 75481348
ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 142832225
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine
CID 2724828

Frequently Asked Questions

What is the IUPAC name of 4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The IUPAC name of 4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine (CID 140709737) is 4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine.
What is the SMILES notation for 4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The canonical SMILES for 4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine is NC1=NC2c3cc(N)ccc3OCCC2SC1.
What is the InChIKey of 4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
The InChIKey is MGNWZLVVRWBVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c13-7-1-2-9-8(5-7)12-10(3-4-16-9)17-6-11(14)15-12/h1-2,5,10,12H,3-4,6,13H2,(H2,14,15).
What are the key properties of 4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine?
4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine has a molecular weight of 249.34 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6,11b-tetrahydro-3H-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine is sourced from PubChem (CID 140709737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).