1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione

C15H17N3O2S — CID 142093099

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione
SMILESC/C=C1\C=NNC1=S.CC(=O)c1cccc2c1OCCN2
InChIInChI=1S/C10H11NO2.C5H6N2S/c1-7(12)8-3-2-4-9-10(8)13-6-5-11-9;1-2-4-3-6-7-5(4)8/h2-4,11H,5-6H2,1H3;2-3H,1H3,(H,7,8)/b;4-2+
InChIKeyIDTCXFFPBYAMSQ-QGLCECKVSA-N
MW303.39 g/mol
LogP2.54
Rot. Bonds1

About 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione

1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione (PubChem CID 142093099) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione
PubChem CID142093099
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione
SMILESC/C=C1\C=NNC1=S.CC(=O)c1cccc2c1OCCN2
InChIInChI=1S/C10H11NO2.C5H6N2S/c1-7(12)8-3-2-4-9-10(8)13-6-5-11-9;1-2-4-3-6-7-5(4)8/h2-4,11H,5-6H2,1H3;2-3H,1H3,(H,7,8)/b;4-2+
InChIKeyIDTCXFFPBYAMSQ-QGLCECKVSA-N
XLogP2.54
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_H(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione (CID 142093099) is 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione is C/C=C1\C=NNC1=S.CC(=O)c1cccc2c1OCCN2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione?
The InChIKey is IDTCXFFPBYAMSQ-QGLCECKVSA-N. The full InChI is InChI=1S/C10H11NO2.C5H6N2S/c1-7(12)8-3-2-4-9-10(8)13-6-5-11-9;1-2-4-3-6-7-5(4)8/h2-4,11H,5-6H2,1H3;2-3H,1H3,(H,7,8)/b;4-2+.
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione?
1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione has a molecular weight of 303.39 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone;(4E)-4-ethylidene-1H-pyrazole-5-thione is sourced from PubChem (CID 142093099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).