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

C24H28N4S — CID 6621736

IUPAC1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
SMILESCCc1ccc(CNC(=S)Nc2ccc3nc(N4CCCC4)cc(C)c3c2)cc1
InChIInChI=1S/C24H28N4S/c1-3-18-6-8-19(9-7-18)16-25-24(29)26-20-10-11-22-21(15-20)17(2)14-23(27-22)28-12-4-5-13-28/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H2,25,26,29)
InChIKeyDBJUVNBQIXUBRJ-UHFFFAOYSA-N
MW404.58 g/mol
LogP5.19
Rot. Bonds5

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

1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea (PubChem CID 6621736) has the molecular formula C24H28N4S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
PubChem CID6621736
Molecular FormulaC24H28N4S
Molecular Weight404.58 g/mol
Exact Mass404.20
IUPAC Name1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
SMILESCCc1ccc(CNC(=S)Nc2ccc3nc(N4CCCC4)cc(C)c3c2)cc1
InChIInChI=1S/C24H28N4S/c1-3-18-6-8-19(9-7-18)16-25-24(29)26-20-10-11-22-21(15-20)17(2)14-23(27-22)28-12-4-5-13-28/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H2,25,26,29)
InChIKeyDBJUVNBQIXUBRJ-UHFFFAOYSA-N
XLogP5.19
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 46251268
1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005440
1-[(4-methylphenyl)methyl]-3-(4-methyl-2-piperidin-1-ylquinolin-6-yl)urea
CID 46288431
1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005271
1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 45489217
1-(2-methoxyethyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea
CID 4195707
1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46503358
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 46248019
tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate
CID 156719560
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-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 46247970

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea (CID 6621736) is 1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea is CCc1ccc(CNC(=S)Nc2ccc3nc(N4CCCC4)cc(C)c3c2)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
The InChIKey is DBJUVNBQIXUBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4S/c1-3-18-6-8-19(9-7-18)16-25-24(29)26-20-10-11-22-21(15-20)17(2)14-23(27-22)28-12-4-5-13-28/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea?
1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea has a molecular weight of 404.58 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea is sourced from PubChem (CID 6621736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).