3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea

C27H35FN4O2S — CID 3172129

IUPAC3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCCN(CC)CC)cc2c1
InChIInChI=1S/C27H35FN4O2S/c1-4-31(5-2)15-7-14-29-27(35)32(18-20-8-10-23(28)11-9-20)19-22-16-21-17-24(34-6-3)12-13-25(21)30-26(22)33/h8-13,16-17H,4-7,14-15,18-19H2,1-3H3,(H,29,35)(H,30,33)
InChIKeyYWTYAXIFHOVRLI-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.67
Rot. Bonds12

About 3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea

3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea (PubChem CID 3172129) has the molecular formula C27H35FN4O2S and a molecular weight of 498.67 g/mol. Its IUPAC name is 3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
PubChem CID3172129
Molecular FormulaC27H35FN4O2S
Molecular Weight498.67 g/mol
Exact Mass498.25
IUPAC Name3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCCN(CC)CC)cc2c1
InChIInChI=1S/C27H35FN4O2S/c1-4-31(5-2)15-7-14-29-27(35)32(18-20-8-10-23(28)11-9-20)19-22-16-21-17-24(34-6-3)12-13-25(21)30-26(22)33/h8-13,16-17H,4-7,14-15,18-19H2,1-3H3,(H,29,35)(H,30,33)
InChIKeyYWTYAXIFHOVRLI-UHFFFAOYSA-N
XLogP4.67
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.67
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]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174073
3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173942
3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 3186407
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172358
3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173869
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172592
2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium
CID 7108820
1-benzyl-3-butyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172257
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1375121
3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 3186408
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1166336
1-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172236

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea (CID 3172129) is 3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCCN(CC)CC)cc2c1.
What is the InChIKey of 3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is YWTYAXIFHOVRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O2S/c1-4-31(5-2)15-7-14-29-27(35)32(18-20-8-10-23(28)11-9-20)19-22-16-21-17-24(34-6-3)12-13-25(21)30-26(22)33/h8-13,16-17H,4-7,14-15,18-19H2,1-3H3,(H,29,35)(H,30,33).
What are the key properties of 3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea?
3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 498.67 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 3172129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).