3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea

C24H37N5O2S — CID 3186408

IUPAC3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NCCCN(C)C)cc2c1
InChIInChI=1S/C24H37N5O2S/c1-4-31-21-8-9-22-19(17-21)16-20(23(30)26-22)18-29(15-14-28-12-5-6-13-28)24(32)25-10-7-11-27(2)3/h8-9,16-17H,4-7,10-15,18H2,1-3H3,(H,25,32)(H,26,30)
InChIKeyJCTOWMAUABOKPM-UHFFFAOYSA-N
MW459.66 g/mol
LogP2.65
Rot. Bonds11

About 3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea

3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea (PubChem CID 3186408) has the molecular formula C24H37N5O2S and a molecular weight of 459.66 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
PubChem CID3186408
Molecular FormulaC24H37N5O2S
Molecular Weight459.66 g/mol
Exact Mass459.27
IUPAC Name3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NCCCN(C)C)cc2c1
InChIInChI=1S/C24H37N5O2S/c1-4-31-21-8-9-22-19(17-21)16-20(23(30)26-22)18-29(15-14-28-12-5-6-13-28)24(32)25-10-7-11-27(2)3/h8-9,16-17H,4-7,10-15,18H2,1-3H3,(H,25,32)(H,26,30)
InChIKeyJCTOWMAUABOKPM-UHFFFAOYSA-N
XLogP2.65
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 52.65
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

3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 3186407
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174073
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172592
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 1171823
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 1171829
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-morpholin-4-ylethyl)thiourea
CID 1137331
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3172604
2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium
CID 7108820
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1137327
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138319
1-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3172068
1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 3184512

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea?
The IUPAC name of 3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea (CID 3186408) is 3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea is CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NCCCN(C)C)cc2c1.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea?
The InChIKey is JCTOWMAUABOKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2S/c1-4-31-21-8-9-22-19(17-21)16-20(23(30)26-22)18-29(15-14-28-12-5-6-13-28)24(32)25-10-7-11-27(2)3/h8-9,16-17H,4-7,10-15,18H2,1-3H3,(H,25,32)(H,26,30).
What are the key properties of 3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea?
3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea has a molecular weight of 459.66 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea is sourced from PubChem (CID 3186408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).