1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea

C24H36N6S — CID 45489217

IUPAC1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
SMILESCCN1CCN(CCCNC(=S)Nc2ccc3nc(N4CCCC4)cc(C)c3c2)CC1
InChIInChI=1S/C24H36N6S/c1-3-28-13-15-29(16-14-28)10-6-9-25-24(31)26-20-7-8-22-21(18-20)19(2)17-23(27-22)30-11-4-5-12-30/h7-8,17-18H,3-6,9-16H2,1-2H3,(H2,25,26,31)
InChIKeyLKUQXHDQVMSYFJ-UHFFFAOYSA-N
MW440.66 g/mol
LogP3.46
Rot. Bonds7

About 1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea

1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea (PubChem CID 45489217) has the molecular formula C24H36N6S and a molecular weight of 440.66 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
PubChem CID45489217
Molecular FormulaC24H36N6S
Molecular Weight440.66 g/mol
Exact Mass440.27
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
SMILESCCN1CCN(CCCNC(=S)Nc2ccc3nc(N4CCCC4)cc(C)c3c2)CC1
InChIInChI=1S/C24H36N6S/c1-3-28-13-15-29(16-14-28)10-6-9-25-24(31)26-20-7-8-22-21(18-20)19(2)17-23(27-22)30-11-4-5-12-30/h7-8,17-18H,3-6,9-16H2,1-2H3,(H2,25,26,31)
InChIKeyLKUQXHDQVMSYFJ-UHFFFAOYSA-N
XLogP3.46
TPSA46.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.66
LogP ≤ 53.46
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-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247991
1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005271
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-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005440
1-[2-[benzyl(methyl)amino]ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247996
N'-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]butanediamide
CID 22334469
1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 92656187
tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate
CID 156719560
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-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 6621736
1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46503358

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea (CID 45489217) is 1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea is CCN1CCN(CCCNC(=S)Nc2ccc3nc(N4CCCC4)cc(C)c3c2)CC1.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
The InChIKey is LKUQXHDQVMSYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6S/c1-3-28-13-15-29(16-14-28)10-6-9-25-24(31)26-20-7-8-22-21(18-20)19(2)17-23(27-22)30-11-4-5-12-30/h7-8,17-18H,3-6,9-16H2,1-2H3,(H2,25,26,31).
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea has a molecular weight of 440.66 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea is sourced from PubChem (CID 45489217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).