1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C26H34N4O2S — CID 3172691

IUPAC1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3cccc(C)c3[nH]c2=O)cc1
InChIInChI=1S/C26H34N4O2S/c1-5-29(6-2)15-16-30(26(33)27-22-11-13-23(14-12-22)32-7-3)18-21-17-20-10-8-9-19(4)24(20)28-25(21)31/h8-14,17H,5-7,15-16,18H2,1-4H3,(H,27,33)(H,28,31)
InChIKeyWRXGYPKTDVJZKR-UHFFFAOYSA-N
MW466.65 g/mol
LogP4.78
Rot. Bonds10

About 1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3172691) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3172691
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC Name1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3cccc(C)c3[nH]c2=O)cc1
InChIInChI=1S/C26H34N4O2S/c1-5-29(6-2)15-16-30(26(33)27-22-11-13-23(14-12-22)32-7-3)18-21-17-20-10-8-9-19(4)24(20)28-25(21)31/h8-14,17H,5-7,15-16,18H2,1-4H3,(H,27,33)(H,28,31)
InChIKeyWRXGYPKTDVJZKR-UHFFFAOYSA-N
XLogP4.78
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.78
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-hydroxyethyl)-3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374886
1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1157155
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea
CID 3177246
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea
CID 1175201
1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3174059
1-[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 3194358
3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172724
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)thiourea
CID 3171891
3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374913
3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176883
3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374885
1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 3174125

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3172691) is 1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3cccc(C)c3[nH]c2=O)cc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is WRXGYPKTDVJZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-5-29(6-2)15-16-30(26(33)27-22-11-13-23(14-12-22)32-7-3)18-21-17-20-10-8-9-19(4)24(20)28-25(21)31/h8-14,17H,5-7,15-16,18H2,1-4H3,(H,27,33)(H,28,31).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 466.65 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3172691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).