1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea

C20H28N4OS — CID 12005271

IUPAC1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc2nc(N3CCCC3)cc(C)c2c1
InChIInChI=1S/C20H28N4OS/c1-3-25-12-6-9-21-20(26)22-16-7-8-18-17(14-16)15(2)13-19(23-18)24-10-4-5-11-24/h7-8,13-14H,3-6,9-12H2,1-2H3,(H2,21,22,26)
InChIKeyZZMPTCXHHHRUIW-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.86
Rot. Bonds7

About 1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea

1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea (PubChem CID 12005271) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
PubChem CID12005271
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc2nc(N3CCCC3)cc(C)c2c1
InChIInChI=1S/C20H28N4OS/c1-3-25-12-6-9-21-20(26)22-16-7-8-18-17(14-16)15(2)13-19(23-18)24-10-4-5-11-24/h7-8,13-14H,3-6,9-12H2,1-2H3,(H2,21,22,26)
InChIKeyZZMPTCXHHHRUIW-UHFFFAOYSA-N
XLogP3.86
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005440
1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 45489217
1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea
CID 46248020
1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 6621736
N-(3-ethoxypropyl)-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 22427036
1-(2-methoxyethyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea
CID 4195707
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 46247970
1-(furan-2-ylmethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 46251268
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 46248019
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea (CID 12005271) is 1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea is CCOCCCNC(=S)Nc1ccc2nc(N3CCCC3)cc(C)c2c1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
The InChIKey is ZZMPTCXHHHRUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-3-25-12-6-9-21-20(26)22-16-7-8-18-17(14-16)15(2)13-19(23-18)24-10-4-5-11-24/h7-8,13-14H,3-6,9-12H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea has a molecular weight of 372.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea is sourced from PubChem (CID 12005271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).