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

C17H21Cl2N7S — CID 22921954

IUPAC3-ethyl-8-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
SMILESCCCN(c1ncnc2cc3c(cc12)[nH]c(=S)n3CC)n1ccnc1.Cl.Cl
InChIInChI=1S/C17H19N7S.2ClH/c1-3-6-24(22-7-5-18-11-22)16-12-8-14-15(9-13(12)19-10-20-16)23(4-2)17(25)21-14;;/h5,7-11H,3-4,6H2,1-2H3,(H,21,25);2*1H
InChIKeyIMSCFGZJRSFJNF-UHFFFAOYSA-N
MW426.38 g/mol
LogP4.38
Rot. Bonds5

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

3-ethyl-8-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride (PubChem CID 22921954) has the molecular formula C17H21Cl2N7S and a molecular weight of 426.38 g/mol. Its IUPAC name is 3-ethyl-8-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride.

Molecular Properties

Compound Name3-ethyl-8-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
PubChem CID22921954
Molecular FormulaC17H21Cl2N7S
Molecular Weight426.38 g/mol
Exact Mass425.10
IUPAC Name3-ethyl-8-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
SMILESCCCN(c1ncnc2cc3c(cc12)[nH]c(=S)n3CC)n1ccnc1.Cl.Cl
InChIInChI=1S/C17H19N7S.2ClH/c1-3-6-24(22-7-5-18-11-22)16-12-8-14-15(9-13(12)19-10-20-16)23(4-2)17(25)21-14;;/h5,7-11H,3-4,6H2,1-2H3,(H,21,25);2*1H
InChIKeyIMSCFGZJRSFJNF-UHFFFAOYSA-N
XLogP4.38
TPSA67.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride?
The IUPAC name of 3-ethyl-8-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride (CID 22921954) is 3-ethyl-8-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride.
What is the SMILES notation for 3-ethyl-8-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride?
The canonical SMILES for 3-ethyl-8-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride is CCCN(c1ncnc2cc3c(cc12)[nH]c(=S)n3CC)n1ccnc1.Cl.Cl.
What is the InChIKey of 3-ethyl-8-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride?
The InChIKey is IMSCFGZJRSFJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7S.2ClH/c1-3-6-24(22-7-5-18-11-22)16-12-8-14-15(9-13(12)19-10-20-16)23(4-2)17(25)21-14;;/h5,7-11H,3-4,6H2,1-2H3,(H,21,25);2*1H.
What are the key properties of 3-ethyl-8-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride?
3-ethyl-8-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride has a molecular weight of 426.38 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[imidazol-1-yl(propyl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride is sourced from PubChem (CID 22921954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).