3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride

C23H22Cl2N6S — CID 22921934

IUPAC3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
SMILESCCn1c(=S)[nH]c2cc3c(NC(c4ccccc4)c4ccccn4)ncnc3cc21.Cl.Cl
InChIInChI=1S/C23H20N6S.2ClH/c1-2-29-20-13-18-16(12-19(20)27-23(29)30)22(26-14-25-18)28-21(15-8-4-3-5-9-15)17-10-6-7-11-24-17;;/h3-14,21H,2H2,1H3,(H,27,30)(H,25,26,28);2*1H
InChIKeyZUEZVTWKNSRIJD-UHFFFAOYSA-N
MW485.44 g/mol
LogP6.10
Rot. Bonds5

About 3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride

3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride (PubChem CID 22921934) has the molecular formula C23H22Cl2N6S and a molecular weight of 485.44 g/mol. Its IUPAC name is 3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride.

Molecular Properties

Compound Name3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
PubChem CID22921934
Molecular FormulaC23H22Cl2N6S
Molecular Weight485.44 g/mol
Exact Mass484.10
IUPAC Name3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
SMILESCCn1c(=S)[nH]c2cc3c(NC(c4ccccc4)c4ccccn4)ncnc3cc21.Cl.Cl
InChIInChI=1S/C23H20N6S.2ClH/c1-2-29-20-13-18-16(12-19(20)27-23(29)30)22(26-14-25-18)28-21(15-8-4-3-5-9-15)17-10-6-7-11-24-17;;/h3-14,21H,2H2,1H3,(H,27,30)(H,25,26,28);2*1H
InChIKeyZUEZVTWKNSRIJD-UHFFFAOYSA-N
XLogP6.10
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.44
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride?
The IUPAC name of 3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride (CID 22921934) is 3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride.
What is the SMILES notation for 3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride?
The canonical SMILES for 3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride is CCn1c(=S)[nH]c2cc3c(NC(c4ccccc4)c4ccccn4)ncnc3cc21.Cl.Cl.
What is the InChIKey of 3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride?
The InChIKey is ZUEZVTWKNSRIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6S.2ClH/c1-2-29-20-13-18-16(12-19(20)27-23(29)30)22(26-14-25-18)28-21(15-8-4-3-5-9-15)17-10-6-7-11-24-17;;/h3-14,21H,2H2,1H3,(H,27,30)(H,25,26,28);2*1H.
What are the key properties of 3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride?
3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride has a molecular weight of 485.44 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride is sourced from PubChem (CID 22921934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).