(3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione

C8H9N3OS — CID 167004975

IUPAC(3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione
SMILESN[C@H]1COc2cccnc2NC1=S
InChIInChI=1S/C8H9N3OS/c9-5-4-12-6-2-1-3-10-7(6)11-8(5)13/h1-3,5H,4,9H2,(H,10,11,13)/t5-/m0/s1
InChIKeyFTXDARKOZXCAII-YFKPBYRVSA-N
MW195.25 g/mol
LogP0.54
Rot. Bonds

About (3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione

(3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione (PubChem CID 167004975) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is (3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione.

Molecular Properties

Compound Name(3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione
PubChem CID167004975
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name(3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione
SMILESN[C@H]1COc2cccnc2NC1=S
InChIInChI=1S/C8H9N3OS/c9-5-4-12-6-2-1-3-10-7(6)11-8(5)13/h1-3,5H,4,9H2,(H,10,11,13)/t5-/m0/s1
InChIKeyFTXDARKOZXCAII-YFKPBYRVSA-N
XLogP0.54
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione?
The IUPAC name of (3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione (CID 167004975) is (3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione.
What is the SMILES notation for (3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione?
The canonical SMILES for (3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione is N[C@H]1COc2cccnc2NC1=S.
What is the InChIKey of (3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione?
The InChIKey is FTXDARKOZXCAII-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9N3OS/c9-5-4-12-6-2-1-3-10-7(6)11-8(5)13/h1-3,5H,4,9H2,(H,10,11,13)/t5-/m0/s1.
What are the key properties of (3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione?
(3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione has a molecular weight of 195.25 g/mol, XLogP of 0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione is sourced from PubChem (CID 167004975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).