4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione

C17H19N3S — CID 827011

IUPAC4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione
SMILESNc1nc(=S)[nH]c2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C17H19N3S/c18-15-13-14(19-16(21)20-15)12-7-3-2-6-11(12)10-17(13)8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2,(H3,18,19,20,21)
InChIKeyZJIGLUBVIVSCKR-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.15
Rot. Bonds

About 4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione

4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione (PubChem CID 827011) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione.

Molecular Properties

Compound Name4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione
PubChem CID827011
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione
SMILESNc1nc(=S)[nH]c2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C17H19N3S/c18-15-13-14(19-16(21)20-15)12-7-3-2-6-11(12)10-17(13)8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2,(H3,18,19,20,21)
InChIKeyZJIGLUBVIVSCKR-UHFFFAOYSA-N
XLogP4.15
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.15
H-Bond Donors ≤ 52
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 4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione?
The IUPAC name of 4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione (CID 827011) is 4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione.
What is the SMILES notation for 4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione?
The canonical SMILES for 4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione is Nc1nc(=S)[nH]c2c1C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione?
The InChIKey is ZJIGLUBVIVSCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c18-15-13-14(19-16(21)20-15)12-7-3-2-6-11(12)10-17(13)8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2,(H3,18,19,20,21).
What are the key properties of 4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione?
4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione has a molecular weight of 297.43 g/mol, XLogP of 4.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminospiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-thione is sourced from PubChem (CID 827011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).