2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione

C22H20N2S — CID 2055309

IUPAC2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione
SMILESS=c1nc(-c2ccccc2)[nH]c2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H20N2S/c25-21-18-19(23-20(24-21)15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-22(18)12-6-7-13-22/h1-5,8-11H,6-7,12-14H2,(H,23,24,25)
InChIKeyLCKIOEHUBDISCZ-UHFFFAOYSA-N
MW344.48 g/mol
LogP5.84
Rot. Bonds1

About 2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione

2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione (PubChem CID 2055309) has the molecular formula C22H20N2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione.

Molecular Properties

Compound Name2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione
PubChem CID2055309
Molecular FormulaC22H20N2S
Molecular Weight344.48 g/mol
Exact Mass344.13
IUPAC Name2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione
SMILESS=c1nc(-c2ccccc2)[nH]c2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H20N2S/c25-21-18-19(23-20(24-21)15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-22(18)12-6-7-13-22/h1-5,8-11H,6-7,12-14H2,(H,23,24,25)
InChIKeyLCKIOEHUBDISCZ-UHFFFAOYSA-N
XLogP5.84
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 55.84
H-Bond Donors ≤ 51
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 2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione?
The IUPAC name of 2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione (CID 2055309) is 2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione.
What is the SMILES notation for 2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione?
The canonical SMILES for 2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione is S=c1nc(-c2ccccc2)[nH]c2c1C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione?
The InChIKey is LCKIOEHUBDISCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2S/c25-21-18-19(23-20(24-21)15-8-2-1-3-9-15)17-11-5-4-10-16(17)14-22(18)12-6-7-13-22/h1-5,8-11H,6-7,12-14H2,(H,23,24,25).
What are the key properties of 2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione?
2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione has a molecular weight of 344.48 g/mol, XLogP of 5.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione is sourced from PubChem (CID 2055309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).