S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate

C20H27N5O2S — CID 166661227

IUPACS-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1OCCCCNC(=O)SC
InChIInChI=1S/C20H27N5O2S/c1-3-4-11-16-24-17-18(14-9-5-6-10-15(14)23-19(17)21)25(16)27-13-8-7-12-22-20(26)28-2/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H2,21,23)(H,22,26)
InChIKeyILIABXIYICXPIJ-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.79
Rot. Bonds9

About S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate

S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate (PubChem CID 166661227) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate
PubChem CID166661227
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameS-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1OCCCCNC(=O)SC
InChIInChI=1S/C20H27N5O2S/c1-3-4-11-16-24-17-18(14-9-5-6-10-15(14)23-19(17)21)25(16)27-13-8-7-12-22-20(26)28-2/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H2,21,23)(H,22,26)
InChIKeyILIABXIYICXPIJ-UHFFFAOYSA-N
XLogP3.79
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamate;ethane
CID 154666644
1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 123998715
S-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl] propanethioate
CID 130233004
1-(4-aminobutoxy)-2-butylimidazo[4,5-c]quinolin-4-amine;(E)-but-2-enedioic acid
CID 66765685
2-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]octadecanamide
CID 151097826
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxyethoxy]ethyl]-4-tridecoxybutanamide
CID 142540673
4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl carbamate;2,2-dimethylpentane
CID 144759222
2-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]-6-hydrazinylpyridine-3-carboxamide
CID 141350943
N-[4-[2-butyl-4-(dimethylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]propanamide
CID 130232255
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxyethoxy]ethyl]-4-tetradecylsulfanylbutanamide
CID 150695093
2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine
CID 154666615
4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutanoic acid
CID 135137543

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate?
The IUPAC name of S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate (CID 166661227) is S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate.
What is the SMILES notation for S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate?
The canonical SMILES for S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate is CCCCc1nc2c(N)nc3ccccc3c2n1OCCCCNC(=O)SC.
What is the InChIKey of S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate?
The InChIKey is ILIABXIYICXPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-3-4-11-16-24-17-18(14-9-5-6-10-15(14)23-19(17)21)25(16)27-13-8-7-12-22-20(26)28-2/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H2,21,23)(H,22,26).
What are the key properties of S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate?
S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate has a molecular weight of 401.54 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamothioate is sourced from PubChem (CID 166661227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).