7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione

C11H15N3OS2 — CID 165487597

IUPAC7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione
SMILESCC1NC(=S)Oc2cn(C3CCSCC3)nc21
InChIInChI=1S/C11H15N3OS2/c1-7-10-9(15-11(16)12-7)6-14(13-10)8-2-4-17-5-3-8/h6-8H,2-5H2,1H3,(H,12,16)
InChIKeyMPGQWCQLARNFLW-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.28
Rot. Bonds1

About 7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione

7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione (PubChem CID 165487597) has the molecular formula C11H15N3OS2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione.

Molecular Properties

Compound Name7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione
PubChem CID165487597
Molecular FormulaC11H15N3OS2
Molecular Weight269.39 g/mol
Exact Mass269.07
IUPAC Name7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione
SMILESCC1NC(=S)Oc2cn(C3CCSCC3)nc21
InChIInChI=1S/C11H15N3OS2/c1-7-10-9(15-11(16)12-7)6-14(13-10)8-2-4-17-5-3-8/h6-8H,2-5H2,1H3,(H,12,16)
InChIKeyMPGQWCQLARNFLW-UHFFFAOYSA-N
XLogP2.28
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(4S)-4-methyl-2-sulfanylidene-1,3-oxazolidin-5-one
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3-methyl-1-(thian-4-yl)piperazin-2-one
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5-methyl-1-(thian-4-yl)pyrazole
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1-(thian-4-yl)pyrazole-4-carbonitrile
CID 84733123
N-methyl-1-[1-(thian-4-yl)pyrazol-4-yl]ethanamine
CID 105483316
1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde
CID 82399425
2,6-dimethyl-1-(thian-4-yl)piperazine
CID 130639744
2-[1-(thian-4-yl)pyrazol-4-yl]propan-1-amine
CID 105483318
5-[3-(azetidin-3-yl)-1-cyclohexylpyrazol-4-yl]-N,N-dimethylpyrimidin-2-amine
CID 126743229
3-cyclobutyl-1-cyclopropylpyrazol-4-amine
CID 130067173

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione?
The IUPAC name of 7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione (CID 165487597) is 7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione.
What is the SMILES notation for 7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione?
The canonical SMILES for 7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione is CC1NC(=S)Oc2cn(C3CCSCC3)nc21.
What is the InChIKey of 7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione?
The InChIKey is MPGQWCQLARNFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS2/c1-7-10-9(15-11(16)12-7)6-14(13-10)8-2-4-17-5-3-8/h6-8H,2-5H2,1H3,(H,12,16).
What are the key properties of 7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione?
7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione has a molecular weight of 269.39 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(thian-4-yl)-6,7-dihydropyrazolo[3,4-e][1,3]oxazine-5-thione is sourced from PubChem (CID 165487597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).