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

C24H30N4O2S — CID 1138246

IUPAC1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3OC)cc2c1
InChIInChI=1S/C24H30N4O2S/c1-5-17-10-11-20-18(14-17)15-19(23(29)25-20)16-28(13-12-27(2)3)24(31)26-21-8-6-7-9-22(21)30-4/h6-11,14-15H,5,12-13,16H2,1-4H3,(H,25,29)(H,26,31)
InChIKeyFPBWYZUHNZCVSD-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.86
Rot. Bonds8

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

1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 1138246) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
PubChem CID1138246
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3OC)cc2c1
InChIInChI=1S/C24H30N4O2S/c1-5-17-10-11-20-18(14-17)15-19(23(29)25-20)16-28(13-12-27(2)3)24(31)26-21-8-6-7-9-22(21)30-4/h6-11,14-15H,5,12-13,16H2,1-4H3,(H,25,29)(H,26,31)
InChIKeyFPBWYZUHNZCVSD-UHFFFAOYSA-N
XLogP3.86
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175940
1-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 1430433
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 3194715
1-[(2-chlorophenyl)methyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 1430546
1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134227
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)urea
CID 3194838
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1149871
methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 1142115
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-phenylthiourea
CID 1150024
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea
CID 3177212
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 1138312
3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173869

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea (CID 1138246) is 1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea is CCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3OC)cc2c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is FPBWYZUHNZCVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-5-17-10-11-20-18(14-17)15-19(23(29)25-20)16-28(13-12-27(2)3)24(31)26-21-8-6-7-9-22(21)30-4/h6-11,14-15H,5,12-13,16H2,1-4H3,(H,25,29)(H,26,31).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea?
1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 438.60 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 1138246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).