spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione

C16H16N2OS — CID 11572774

IUPACspiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione
SMILESS=c1ncc2c([nH]1)-c1ccccc1OC21CCCCC1
InChIInChI=1S/C16H16N2OS/c20-15-17-10-12-14(18-15)11-6-2-3-7-13(11)19-16(12)8-4-1-5-9-16/h2-3,6-7,10H,1,4-5,8-9H2,(H,17,18,20)
InChIKeyAKSAOGODZLOMOA-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.36
Rot. Bonds

About spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione

spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione (PubChem CID 11572774) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione.

Molecular Properties

Compound Namespiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione
PubChem CID11572774
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Namespiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione
SMILESS=c1ncc2c([nH]1)-c1ccccc1OC21CCCCC1
InChIInChI=1S/C16H16N2OS/c20-15-17-10-12-14(18-15)11-6-2-3-7-13(11)19-16(12)8-4-1-5-9-16/h2-3,6-7,10H,1,4-5,8-9H2,(H,17,18,20)
InChIKeyAKSAOGODZLOMOA-UHFFFAOYSA-N
XLogP4.36
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione?
The IUPAC name of spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione (CID 11572774) is spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione.
What is the SMILES notation for spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione?
The canonical SMILES for spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione is S=c1ncc2c([nH]1)-c1ccccc1OC21CCCCC1.
What is the InChIKey of spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione?
The InChIKey is AKSAOGODZLOMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c20-15-17-10-12-14(18-15)11-6-2-3-7-13(11)19-16(12)8-4-1-5-9-16/h2-3,6-7,10H,1,4-5,8-9H2,(H,17,18,20).
What are the key properties of spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione?
spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione has a molecular weight of 284.38 g/mol, XLogP of 4.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1H-chromeno[4,3-d]pyrimidine-5,1'-cyclohexane]-2-thione is sourced from PubChem (CID 11572774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).