5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one

C15H17N3OS — CID 3077038

IUPAC5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one
SMILESCCCCn1c(=O)c2[nH]c(=S)n(C)c2c2ccccc21
InChIInChI=1S/C15H17N3OS/c1-3-4-9-18-11-8-6-5-7-10(11)13-12(14(18)19)16-15(20)17(13)2/h5-8H,3-4,9H2,1-2H3,(H,16,20)
InChIKeySLVBIFZPBAWHII-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.35
Rot. Bonds3

About 5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one

5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one (PubChem CID 3077038) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one
PubChem CID3077038
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one
SMILESCCCCn1c(=O)c2[nH]c(=S)n(C)c2c2ccccc21
InChIInChI=1S/C15H17N3OS/c1-3-4-9-18-11-8-6-5-7-10(11)13-12(14(18)19)16-15(20)17(13)2/h5-8H,3-4,9H2,1-2H3,(H,16,20)
InChIKeySLVBIFZPBAWHII-UHFFFAOYSA-N
XLogP3.35
TPSA42.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,6-trimethyl-1-[3-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-oxopropyl]tetrahydropyrimidine-2(1H)-thione
CID 4082788
(5E)-5-(1-ethylquinolin-2(1H)-ylidene)-1,3-dimethyl-2-thioxoimidazolidin-4-one
CID 6187172
1H-Imidazo(4,5-c)quinoline-2,4-dione, 3,5-dihydro-5-butyl-1-methyl-
CID 3077037
5-(1-ethyl-6-methyl-2(1H)-quinolinylidene)-1,3-dimethyl-2-thioxo-4-imidazolidinone
CID 1731145
3-Benzyl-5-[4-(dimethylamino)benzylidene]-2-thioxo-4-imidazolidinone
CID 1803281
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 4785048
5-[3-Methyl-4-(1-pyrrolidinyl)benzylidene]-3-propyl-2-thioxo-4-imidazolidinone
CID 5400800
3-Ethyl-5-[4-(1-pyrrolidinyl)benzylidene]-2-thioxo-4-imidazolidinone
CID 5415878
(5E)-5-(1-ethylquinolin-2-ylidene)-3-methyl-1-phenyl-2-sulfanylideneimidazolidin-4-one
CID 6103449
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-(2,6-dimethylphenyl)thiourea
CID 12005094
N-(2,3-dihydro-1H-indol-1-ylcarbonothioyl)-2,2-dimethylpropanamide
CID 2239474
1-[3-(2,3-dihydro-1H-indol-1-yl)-3-oxopropyl]-4,4,6-trimethyltetrahydropyrimidine-2(1H)-thione
CID 4681631

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one?
The IUPAC name of 5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one (CID 3077038) is 5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one.
What is the SMILES notation for 5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one?
The canonical SMILES for 5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one is CCCCn1c(=O)c2[nH]c(=S)n(C)c2c2ccccc21.
What is the InChIKey of 5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one?
The InChIKey is SLVBIFZPBAWHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-3-4-9-18-11-8-6-5-7-10(11)13-12(14(18)19)16-15(20)17(13)2/h5-8H,3-4,9H2,1-2H3,(H,16,20).
What are the key properties of 5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one?
5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one has a molecular weight of 287.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-methyl-2-sulfanylidene-3H-imidazo[4,5-c]quinolin-4-one is sourced from PubChem (CID 3077038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).