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

C22H34N4O2S — CID 3172643

IUPAC1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCCOC)cc2c1
InChIInChI=1S/C22H34N4O2S/c1-5-17-8-9-20-18(14-17)15-19(21(27)24-20)16-26(12-11-25(6-2)7-3)22(29)23-10-13-28-4/h8-9,14-15H,5-7,10-13,16H2,1-4H3,(H,23,29)(H,24,27)
InChIKeyJEKNQFVYBVIANP-UHFFFAOYSA-N
MW418.61 g/mol
LogP2.76
Rot. Bonds11

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

1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea (PubChem CID 3172643) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
PubChem CID3172643
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC Name1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCCOC)cc2c1
InChIInChI=1S/C22H34N4O2S/c1-5-17-8-9-20-18(14-17)15-19(21(27)24-20)16-26(12-11-25(6-2)7-3)22(29)23-10-13-28-4/h8-9,14-15H,5-7,10-13,16H2,1-4H3,(H,23,29)(H,24,27)
InChIKeyJEKNQFVYBVIANP-UHFFFAOYSA-N
XLogP2.76
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 52.76
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-[3-(diethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3185902
3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173869
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-(2-methylpropyl)thiourea
CID 3170314
1-benzyl-3-(3-ethoxypropyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3176951
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-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174084
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172277
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174091
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 3173861
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3177077

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea (CID 3172643) is 1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea is CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCCOC)cc2c1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is JEKNQFVYBVIANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-5-17-8-9-20-18(14-17)15-19(21(27)24-20)16-26(12-11-25(6-2)7-3)22(29)23-10-13-28-4/h8-9,14-15H,5-7,10-13,16H2,1-4H3,(H,23,29)(H,24,27).
What are the key properties of 1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea?
1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 418.61 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 3172643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).