1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea

C21H32N4O3S — CID 3172592

IUPAC1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCCOC)cc2c1
InChIInChI=1S/C21H32N4O3S/c1-5-28-18-7-8-19-16(14-18)13-17(20(26)23-19)15-25(11-10-24(2)3)21(29)22-9-6-12-27-4/h7-8,13-14H,5-6,9-12,15H2,1-4H3,(H,22,29)(H,23,26)
InChIKeyMXWOZHPNJPDITM-UHFFFAOYSA-N
MW420.58 g/mol
LogP2.20
Rot. Bonds11

About 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea

1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea (PubChem CID 3172592) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
PubChem CID3172592
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCCOC)cc2c1
InChIInChI=1S/C21H32N4O3S/c1-5-28-18-7-8-19-16(14-18)13-17(20(26)23-19)15-25(11-10-24(2)3)21(29)22-9-6-12-27-4/h7-8,13-14H,5-6,9-12,15H2,1-4H3,(H,22,29)(H,23,26)
InChIKeyMXWOZHPNJPDITM-UHFFFAOYSA-N
XLogP2.20
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.20
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

2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium
CID 7108820
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-(2-phenylethyl)thiourea
CID 3172604
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172277
1-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172067
3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 3186408
1-[2-(dimethylamino)ethyl]-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 4187521
1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3185827
3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173942
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138319
methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 1142115
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172616

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea (CID 3172592) is 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea is CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCCOC)cc2c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is MXWOZHPNJPDITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-5-28-18-7-8-19-16(14-18)13-17(20(26)23-19)15-25(11-10-24(2)3)21(29)22-9-6-12-27-4/h7-8,13-14H,5-6,9-12,15H2,1-4H3,(H,22,29)(H,23,26).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 420.58 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 3172592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).