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

C16H16ClN5S2 — CID 22921808

IUPAC3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride
SMILESCCn1c(=S)[nH]c2cc3c(N(C)c4cccs4)ncnc3cc21.Cl
InChIInChI=1S/C16H15N5S2.ClH/c1-3-21-13-8-11-10(7-12(13)19-16(21)22)15(18-9-17-11)20(2)14-5-4-6-23-14;/h4-9H,3H2,1-2H3,(H,19,22);1H
InChIKeyUXJURIPSCBAYLC-UHFFFAOYSA-N
MW377.93 g/mol
LogP4.91
Rot. Bonds3

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

3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride (PubChem CID 22921808) has the molecular formula C16H16ClN5S2 and a molecular weight of 377.93 g/mol. Its IUPAC name is 3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride.

Molecular Properties

Compound Name3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride
PubChem CID22921808
Molecular FormulaC16H16ClN5S2
Molecular Weight377.93 g/mol
Exact Mass377.05
IUPAC Name3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride
SMILESCCn1c(=S)[nH]c2cc3c(N(C)c4cccs4)ncnc3cc21.Cl
InChIInChI=1S/C16H15N5S2.ClH/c1-3-21-13-8-11-10(7-12(13)19-16(21)22)15(18-9-17-11)20(2)14-5-4-6-23-14;/h4-9H,3H2,1-2H3,(H,19,22);1H
InChIKeyUXJURIPSCBAYLC-UHFFFAOYSA-N
XLogP4.91
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.93
LogP ≤ 54.91
H-Bond Donors ≤ 51
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-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride?
The IUPAC name of 3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride (CID 22921808) is 3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride.
What is the SMILES notation for 3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride?
The canonical SMILES for 3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride is CCn1c(=S)[nH]c2cc3c(N(C)c4cccs4)ncnc3cc21.Cl.
What is the InChIKey of 3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride?
The InChIKey is UXJURIPSCBAYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S2.ClH/c1-3-21-13-8-11-10(7-12(13)19-16(21)22)15(18-9-17-11)20(2)14-5-4-6-23-14;/h4-9H,3H2,1-2H3,(H,19,22);1H.
What are the key properties of 3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride?
3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride has a molecular weight of 377.93 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[methyl(thiophen-2-yl)amino]-1H-imidazo[4,5-g]quinazoline-2-thione;hydrochloride is sourced from PubChem (CID 22921808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).