1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea

C28H36N6S — CID 45489314

IUPAC1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NC3CCN(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C28H36N6S/c1-21-18-27(34-16-14-32(2)15-17-34)31-26-9-8-24(19-25(21)26)30-28(35)29-23-10-12-33(13-11-23)20-22-6-4-3-5-7-22/h3-9,18-19,23H,10-17,20H2,1-2H3,(H2,29,30,35)
InChIKeyUMJGJNMSNVPBIT-UHFFFAOYSA-N
MW488.71 g/mol
LogP4.25
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea

1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea (PubChem CID 45489314) has the molecular formula C28H36N6S and a molecular weight of 488.71 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
PubChem CID45489314
Molecular FormulaC28H36N6S
Molecular Weight488.71 g/mol
Exact Mass488.27
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NC3CCN(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C28H36N6S/c1-21-18-27(34-16-14-32(2)15-17-34)31-26-9-8-24(19-25(21)26)30-28(35)29-23-10-12-33(13-11-23)20-22-6-4-3-5-7-22/h3-9,18-19,23H,10-17,20H2,1-2H3,(H2,29,30,35)
InChIKeyUMJGJNMSNVPBIT-UHFFFAOYSA-N
XLogP4.25
TPSA46.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.71
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46503358
N-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-4-methyl-2-(4-methylpiperazin-1-yl)quinoline-6-carboxamide
CID 73388851
2-[(1-benzylpiperidin-4-yl)amino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide
CID 73389427
1-(1-benzylpiperidin-4-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 1294943
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea
CID 46247988
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 92656169
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247991
1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 92656186
1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 92656187
N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide
CID 46503375
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 46248019
1-[2-[benzyl(methyl)amino]ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247996

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea (CID 45489314) is 1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea is Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)NC3CCN(Cc4ccccc4)CC3)cc12.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?
The InChIKey is UMJGJNMSNVPBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6S/c1-21-18-27(34-16-14-32(2)15-17-34)31-26-9-8-24(19-25(21)26)30-28(35)29-23-10-12-33(13-11-23)20-22-6-4-3-5-7-22/h3-9,18-19,23H,10-17,20H2,1-2H3,(H2,29,30,35).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea?
1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea has a molecular weight of 488.71 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea is sourced from PubChem (CID 45489314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).