1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea

C23H27N7OS — CID 23497578

IUPAC1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=S)Nc1cccnc1
InChIInChI=1S/C23H27N7OS/c1-31-14-10-19-29-20-21(17-8-2-3-9-18(17)28-22(20)24)30(19)13-5-4-12-26-23(32)27-16-7-6-11-25-15-16/h2-3,6-9,11,15H,4-5,10,12-14H2,1H3,(H2,24,28)(H2,26,27,32)
InChIKeyNPXMDLDRTNPBGV-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.52
Rot. Bonds9

About 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea

1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea (PubChem CID 23497578) has the molecular formula C23H27N7OS and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea
PubChem CID23497578
Molecular FormulaC23H27N7OS
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC Name1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=S)Nc1cccnc1
InChIInChI=1S/C23H27N7OS/c1-31-14-10-19-29-20-21(17-8-2-3-9-18(17)28-22(20)24)30(19)13-5-4-12-26-23(32)27-16-7-6-11-25-15-16/h2-3,6-9,11,15H,4-5,10,12-14H2,1H3,(H2,24,28)(H2,26,27,32)
InChIKeyNPXMDLDRTNPBGV-UHFFFAOYSA-N
XLogP3.52
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea
CID 23497561
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen
CID 162183695
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-chlorophenyl)urea;molecular hydrogen
CID 159994347
[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenyl] acetate
CID 67227981
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-chlorobenzenesulfinamide
CID 142033161
1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
CID 142033055
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 20714058
N-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]pyrazine-2-carboxamide
CID 154682733
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87579353
2-[4-amino-1-[4-(methylamino)butyl]imidazo[4,5-c]quinolin-2-yl]ethanol
CID 142032833
2-[3-[[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 67227454
3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-2-carboxamide
CID 68818570

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea (CID 23497578) is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=S)Nc1cccnc1.
What is the InChIKey of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea?
The InChIKey is NPXMDLDRTNPBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7OS/c1-31-14-10-19-29-20-21(17-8-2-3-9-18(17)28-22(20)24)30(19)13-5-4-12-26-23(32)27-16-7-6-11-25-15-16/h2-3,6-9,11,15H,4-5,10,12-14H2,1H3,(H2,24,28)(H2,26,27,32).
What are the key properties of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea?
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea has a molecular weight of 449.58 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 23497578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).