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

C18H24N4OS — CID 12005440

IUPAC1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
SMILESCOCCNC(=S)Nc1ccc2nc(N3CCCC3)cc(C)c2c1
InChIInChI=1S/C18H24N4OS/c1-13-11-17(22-8-3-4-9-22)21-16-6-5-14(12-15(13)16)20-18(24)19-7-10-23-2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,19,20,24)
InChIKeyIYJYQPBHQGQUGM-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.08
Rot. Bonds5

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

1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea (PubChem CID 12005440) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
PubChem CID12005440
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
SMILESCOCCNC(=S)Nc1ccc2nc(N3CCCC3)cc(C)c2c1
InChIInChI=1S/C18H24N4OS/c1-13-11-17(22-8-3-4-9-22)21-16-6-5-14(12-15(13)16)20-18(24)19-7-10-23-2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,19,20,24)
InChIKeyIYJYQPBHQGQUGM-UHFFFAOYSA-N
XLogP3.08
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.08
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-morpholin-4-ylquinolin-6-yl)thiourea
CID 4195707
1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005271
1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 6621736
1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 45489217
1-(furan-2-ylmethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 46251268
1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea
CID 46248020
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776970
tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate
CID 156719560
1-[(4-methylphenyl)methyl]-3-(4-methyl-2-piperidin-1-ylquinolin-6-yl)urea
CID 46288431
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
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247992

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea (CID 12005440) is 1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea is COCCNC(=S)Nc1ccc2nc(N3CCCC3)cc(C)c2c1.
What is the InChIKey of 1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
The InChIKey is IYJYQPBHQGQUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13-11-17(22-8-3-4-9-22)21-16-6-5-14(12-15(13)16)20-18(24)19-7-10-23-2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea has a molecular weight of 344.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea is sourced from PubChem (CID 12005440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).