8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione

C20H21N5OS — CID 102381738

IUPAC8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione
SMILESCOc1ccc(Nc2ncnc3cc4c(cc23)[nH]c(=S)n4CC(C)C)cc1
InChIInChI=1S/C20H21N5OS/c1-12(2)10-25-18-9-16-15(8-17(18)24-20(25)27)19(22-11-21-16)23-13-4-6-14(26-3)7-5-13/h4-9,11-12H,10H2,1-3H3,(H,24,27)(H,21,22,23)
InChIKeyVEWOUIDQISBCOD-UHFFFAOYSA-N
MW379.49 g/mol
LogP5.05
Rot. Bonds5

About 8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione

8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione (PubChem CID 102381738) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione.

Molecular Properties

Compound Name8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione
PubChem CID102381738
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione
SMILESCOc1ccc(Nc2ncnc3cc4c(cc23)[nH]c(=S)n4CC(C)C)cc1
InChIInChI=1S/C20H21N5OS/c1-12(2)10-25-18-9-16-15(8-17(18)24-20(25)27)19(22-11-21-16)23-13-4-6-14(26-3)7-5-13/h4-9,11-12H,10H2,1-3H3,(H,24,27)(H,21,22,23)
InChIKeyVEWOUIDQISBCOD-UHFFFAOYSA-N
XLogP5.05
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxypropyl)-2-heptyl-N-(4-methoxyphenyl)imidazo[4,5-g]quinazolin-8-amine
CID 25028886
3-ethyl-8-[(4-methoxyphenyl)methylamino]-1H-imidazo[4,5-g]quinazolin-2-one;hydrochloride
CID 22921774
N-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 66554700
8-[3-(dimethylamino)propylamino]-3-ethyl-1H-imidazo[4,5-g]quinazoline-2-thione
CID 22921728
6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906738
3-ethyl-8-[[phenyl(pyridin-2-yl)methyl]amino]-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
CID 22921934
3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione
CID 57098572
3-ethyl-8-(2-pyridin-2-ylethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione;dihydrochloride
CID 22921729
N-(4-dihydroxyphosphinothioyloxyphenyl)-7-methoxyquinazolin-4-amine
CID 154673012
(8S)-4-(4-methoxyanilino)-8-methyl-8,9-dihydro-6H-pyrazino[2,3-g]quinazolin-7-one
CID 102520440
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
CID 44569611
N-hydroxy-4-[2-[[4-(4-methoxyanilino)quinazolin-6-yl]amino]-2-oxoethyl]benzamide
CID 164577998

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione?
The IUPAC name of 8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione (CID 102381738) is 8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione.
What is the SMILES notation for 8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione?
The canonical SMILES for 8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione is COc1ccc(Nc2ncnc3cc4c(cc23)[nH]c(=S)n4CC(C)C)cc1.
What is the InChIKey of 8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione?
The InChIKey is VEWOUIDQISBCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-12(2)10-25-18-9-16-15(8-17(18)24-20(25)27)19(22-11-21-16)23-13-4-6-14(26-3)7-5-13/h4-9,11-12H,10H2,1-3H3,(H,24,27)(H,21,22,23).
What are the key properties of 8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione?
8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione has a molecular weight of 379.49 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyanilino)-3-(2-methylpropyl)-1H-imidazo[4,5-g]quinazoline-2-thione is sourced from PubChem (CID 102381738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).