1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea

C24H32N6OS — CID 23497561

IUPAC1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea
SMILESCOCCc1nc2c(N)nc3c(c2n1CCCCNC(=S)Nc1ccccc1)CCCC3
InChIInChI=1S/C24H32N6OS/c1-31-16-13-20-29-21-22(18-11-5-6-12-19(18)28-23(21)25)30(20)15-8-7-14-26-24(32)27-17-9-3-2-4-10-17/h2-4,9-10H,5-8,11-16H2,1H3,(H2,25,28)(H2,26,27,32)
InChIKeyFGDCEHUKYFFYSG-UHFFFAOYSA-N
MW452.63 g/mol
LogP3.85
Rot. Bonds9

About 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea

1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea (PubChem CID 23497561) has the molecular formula C24H32N6OS and a molecular weight of 452.63 g/mol. Its IUPAC name is 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea
PubChem CID23497561
Molecular FormulaC24H32N6OS
Molecular Weight452.63 g/mol
Exact Mass452.24
IUPAC Name1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea
SMILESCOCCc1nc2c(N)nc3c(c2n1CCCCNC(=S)Nc1ccccc1)CCCC3
InChIInChI=1S/C24H32N6OS/c1-31-16-13-20-29-21-22(18-11-5-6-12-19(18)28-23(21)25)30(20)15-8-7-14-26-24(32)27-17-9-3-2-4-10-17/h2-4,9-10H,5-8,11-16H2,1H3,(H2,25,28)(H2,26,27,32)
InChIKeyFGDCEHUKYFFYSG-UHFFFAOYSA-N
XLogP3.85
TPSA90.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)imidazo[4,5-c]quinolin-1-yl]butyl]-3-pyridin-3-ylthiourea
CID 23497578
N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]-1-phenylmethanesulfonamide
CID 20713981
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
N-[4-(4-amino-2-butyl-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl)butyl]propane-2-sulfonamide
CID 20713982
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-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(2-piperidin-1-ylethylcarbamoyl)amino]methyl]phenoxy]acetic acid
CID 67222605
1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
CID 142033055
[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]-2-(trifluoromethoxy)benzenesulfonamide
CID 20714058
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-chlorobenzenesulfinamide
CID 142033161
1-[4-(cyclopropylmethylamino)oxybutyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-4-amine
CID 143008363

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea (CID 23497561) is 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea is COCCc1nc2c(N)nc3c(c2n1CCCCNC(=S)Nc1ccccc1)CCCC3.
What is the InChIKey of 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea?
The InChIKey is FGDCEHUKYFFYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6OS/c1-31-16-13-20-29-21-22(18-11-5-6-12-19(18)28-23(21)25)30(20)15-8-7-14-26-24(32)27-17-9-3-2-4-10-17/h2-4,9-10H,5-8,11-16H2,1H3,(H2,25,28)(H2,26,27,32).
What are the key properties of 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea?
1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea has a molecular weight of 452.63 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-2-(2-methoxyethyl)-6,7,8,9-tetrahydroimidazo[4,5-c]quinolin-1-yl]butyl]-3-phenylthiourea is sourced from PubChem (CID 23497561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).