1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea

C32H44N6S — CID 46247991

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
SMILESCCN1CCN(c2cc(C)c3cc(NC(=S)NCCCN4CCC(Cc5ccccc5)CC4)ccc3n2)CC1
InChIInChI=1S/C32H44N6S/c1-3-36-18-20-38(21-19-36)31-22-25(2)29-24-28(10-11-30(29)35-31)34-32(39)33-14-7-15-37-16-12-27(13-17-37)23-26-8-5-4-6-9-26/h4-6,8-11,22,24,27H,3,7,12-21,23H2,1-2H3,(H2,33,34,39)
InChIKeyJXARWEMMHOLSGS-UHFFFAOYSA-N
MW544.81 g/mol
LogP5.32
Rot. Bonds9

About 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea (PubChem CID 46247991) has the molecular formula C32H44N6S and a molecular weight of 544.81 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
PubChem CID46247991
Molecular FormulaC32H44N6S
Molecular Weight544.81 g/mol
Exact Mass544.33
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
SMILESCCN1CCN(c2cc(C)c3cc(NC(=S)NCCCN4CCC(Cc5ccccc5)CC4)ccc3n2)CC1
InChIInChI=1S/C32H44N6S/c1-3-36-18-20-38(21-19-36)31-22-25(2)29-24-28(10-11-30(29)35-31)34-32(39)33-14-7-15-37-16-12-27(13-17-37)23-26-8-5-4-6-9-26/h4-6,8-11,22,24,27H,3,7,12-21,23H2,1-2H3,(H2,33,34,39)
InChIKeyJXARWEMMHOLSGS-UHFFFAOYSA-N
XLogP5.32
TPSA46.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.81
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 46247970
1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 45489217
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247992
1-[2-[benzyl(methyl)amino]ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247996
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea
CID 46247988
1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 92656187
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-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46503358
tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate
CID 156719560
1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 45489314
1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005271
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 92656169

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea (CID 46247991) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea is CCN1CCN(c2cc(C)c3cc(NC(=S)NCCCN4CCC(Cc5ccccc5)CC4)ccc3n2)CC1.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
The InChIKey is JXARWEMMHOLSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6S/c1-3-36-18-20-38(21-19-36)31-22-25(2)29-24-28(10-11-30(29)35-31)34-32(39)33-14-7-15-37-16-12-27(13-17-37)23-26-8-5-4-6-9-26/h4-6,8-11,22,24,27H,3,7,12-21,23H2,1-2H3,(H2,33,34,39).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea has a molecular weight of 544.81 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea is sourced from PubChem (CID 46247991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).