4H-pyrido[3,2-b][1,4]oxazine-3-thione

C7H6N2OS — CID 91621570

IUPAC4H-pyrido[3,2-b][1,4]oxazine-3-thione
SMILESS=C1COc2cccnc2N1
InChIInChI=1S/C7H6N2OS/c11-6-4-10-5-2-1-3-8-7(5)9-6/h1-3H,4H2,(H,8,9,11)
InChIKeyNSUYBBMXLYEZKS-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.21
Rot. Bonds

About 4H-pyrido[3,2-b][1,4]oxazine-3-thione

4H-pyrido[3,2-b][1,4]oxazine-3-thione (PubChem CID 91621570) has the molecular formula C7H6N2OS and a molecular weight of 166.21 g/mol. Its IUPAC name is 4H-pyrido[3,2-b][1,4]oxazine-3-thione.

Molecular Properties

Compound Name4H-pyrido[3,2-b][1,4]oxazine-3-thione
PubChem CID91621570
Molecular FormulaC7H6N2OS
Molecular Weight166.21 g/mol
Exact Mass166.02
IUPAC Name4H-pyrido[3,2-b][1,4]oxazine-3-thione
SMILESS=C1COc2cccnc2N1
InChIInChI=1S/C7H6N2OS/c11-6-4-10-5-2-1-3-8-7(5)9-6/h1-3H,4H2,(H,8,9,11)
InChIKeyNSUYBBMXLYEZKS-UHFFFAOYSA-N
XLogP1.21
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione
CID 167004975
9-chloro-6,11-dihydropyrido[2,3-b][4,1]benzoxazepine
CID 59643997
3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;dihydrochloride
CID 141075703
3-methyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine
CID 126554571
2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazine
CID 13196546
11-cyclopropyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ol
CID 42635064
2-aminopyridin-3-ol;7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one;molecular bromine;4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 159074893
3H-dioxazolo[4,5-b]pyridine
CID 141204226
3-tert-butyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
CID 169281133
ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate
CID 101201111
2-ethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 13087443
1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione
CID 143817255

Frequently Asked Questions

What is the IUPAC name of 4H-pyrido[3,2-b][1,4]oxazine-3-thione?
The IUPAC name of 4H-pyrido[3,2-b][1,4]oxazine-3-thione (CID 91621570) is 4H-pyrido[3,2-b][1,4]oxazine-3-thione.
What is the SMILES notation for 4H-pyrido[3,2-b][1,4]oxazine-3-thione?
The canonical SMILES for 4H-pyrido[3,2-b][1,4]oxazine-3-thione is S=C1COc2cccnc2N1.
What is the InChIKey of 4H-pyrido[3,2-b][1,4]oxazine-3-thione?
The InChIKey is NSUYBBMXLYEZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c11-6-4-10-5-2-1-3-8-7(5)9-6/h1-3H,4H2,(H,8,9,11).
What are the key properties of 4H-pyrido[3,2-b][1,4]oxazine-3-thione?
4H-pyrido[3,2-b][1,4]oxazine-3-thione has a molecular weight of 166.21 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyrido[3,2-b][1,4]oxazine-3-thione is sourced from PubChem (CID 91621570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).