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

C22H33N5OS — CID 4564327

IUPAC1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
SMILESCCOCCCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIInChI=1S/C22H33N5OS/c1-4-26-10-12-27(13-11-26)21-15-17(3)19-16-18(7-8-20(19)25-21)24-22(29)23-9-6-14-28-5-2/h7-8,15-16H,4-6,9-14H2,1-3H3,(H2,23,24,29)
InChIKeyZDSHWDZMPJAVPI-UHFFFAOYSA-N
MW415.61 g/mol
LogP3.40
Rot. Bonds8

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

1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea (PubChem CID 4564327) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
PubChem CID4564327
Molecular FormulaC22H33N5OS
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC Name1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
SMILESCCOCCCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIInChI=1S/C22H33N5OS/c1-4-26-10-12-27(13-11-26)21-15-17(3)19-16-18(7-8-20(19)25-21)24-22(29)23-9-6-14-28-5-2/h7-8,15-16H,4-6,9-14H2,1-3H3,(H2,23,24,29)
InChIKeyZDSHWDZMPJAVPI-UHFFFAOYSA-N
XLogP3.40
TPSA52.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea (CID 4564327) is 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea is CCOCCCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
The InChIKey is ZDSHWDZMPJAVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-4-26-10-12-27(13-11-26)21-15-17(3)19-16-18(7-8-20(19)25-21)24-22(29)23-9-6-14-28-5-2/h7-8,15-16H,4-6,9-14H2,1-3H3,(H2,23,24,29).
What are the key properties of 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea has a molecular weight of 415.61 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea is sourced from PubChem (CID 4564327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).