1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea

C23H36N4O2S — CID 3185902

IUPAC1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)NCCOC)cc2c1
InChIInChI=1S/C23H36N4O2S/c1-5-18-9-10-21-19(15-18)16-20(22(28)25-21)17-27(23(30)24-11-14-29-4)13-8-12-26(6-2)7-3/h9-10,15-16H,5-8,11-14,17H2,1-4H3,(H,24,30)(H,25,28)
InChIKeyNGOWMIIUIDFWJD-UHFFFAOYSA-N
MW432.63 g/mol
LogP3.15
Rot. Bonds12

About 1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea

1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea (PubChem CID 3185902) has the molecular formula C23H36N4O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
PubChem CID3185902
Molecular FormulaC23H36N4O2S
Molecular Weight432.63 g/mol
Exact Mass432.26
IUPAC Name1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)NCCOC)cc2c1
InChIInChI=1S/C23H36N4O2S/c1-5-18-9-10-21-19(15-18)16-20(22(28)25-21)17-27(23(30)24-11-14-29-4)13-8-12-26(6-2)7-3/h9-10,15-16H,5-8,11-14,17H2,1-4H3,(H,24,30)(H,25,28)
InChIKeyNGOWMIIUIDFWJD-UHFFFAOYSA-N
XLogP3.15
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 53.15
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-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3172643
3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173869
1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3176951
3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
CID 3172129
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylpropyl)thiourea
CID 3170314
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172277
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172592
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174073
1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172701
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 3170320
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172358
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 3173861

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea (CID 3185902) is 1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea is CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)NCCOC)cc2c1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is NGOWMIIUIDFWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2S/c1-5-18-9-10-21-19(15-18)16-20(22(28)25-21)17-27(23(30)24-11-14-29-4)13-8-12-26(6-2)7-3/h9-10,15-16H,5-8,11-14,17H2,1-4H3,(H,24,30)(H,25,28).
What are the key properties of 1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea?
1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 432.63 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 3185902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).