spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione

C12H14N2S — CID 686361

IUPACspiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione
SMILESS=C1NC2(CCCC2)Nc2ccccc21
InChIInChI=1S/C12H14N2S/c15-11-9-5-1-2-6-10(9)13-12(14-11)7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2,(H,14,15)
InChIKeyCVKBGNGVPMPNQU-UHFFFAOYSA-N
MW218.33 g/mol
LogP2.65
Rot. Bonds

About spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione

spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione (PubChem CID 686361) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione.

Molecular Properties

Compound Namespiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione
PubChem CID686361
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC Namespiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione
SMILESS=C1NC2(CCCC2)Nc2ccccc21
InChIInChI=1S/C12H14N2S/c15-11-9-5-1-2-6-10(9)13-12(14-11)7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2,(H,14,15)
InChIKeyCVKBGNGVPMPNQU-UHFFFAOYSA-N
XLogP2.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione?
The IUPAC name of spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione (CID 686361) is spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione.
What is the SMILES notation for spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione?
The canonical SMILES for spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione is S=C1NC2(CCCC2)Nc2ccccc21.
What is the InChIKey of spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione?
The InChIKey is CVKBGNGVPMPNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c15-11-9-5-1-2-6-10(9)13-12(14-11)7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2,(H,14,15).
What are the key properties of spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione?
spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione has a molecular weight of 218.33 g/mol, XLogP of 2.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-thione is sourced from PubChem (CID 686361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).