1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea

C22H25N3O2S — CID 3173861

IUPAC1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NC)cc2c1
InChIInChI=1S/C22H25N3O2S/c1-4-15-7-10-20-17(11-15)12-18(21(26)24-20)14-25(22(28)23-2)13-16-5-8-19(27-3)9-6-16/h5-12H,4,13-14H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyBTMYORKVTPASDU-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.61
Rot. Bonds6

About 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea

1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea (PubChem CID 3173861) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
PubChem CID3173861
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NC)cc2c1
InChIInChI=1S/C22H25N3O2S/c1-4-15-7-10-20-17(11-15)12-18(21(26)24-20)14-25(22(28)23-2)13-16-5-8-19(27-3)9-6-16/h5-12H,4,13-14H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyBTMYORKVTPASDU-UHFFFAOYSA-N
XLogP3.61
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173869
N-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 1453611
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140960
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)thiourea
CID 1141266
3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173921
3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173942
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
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134226
3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141340
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1166336
1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1163852

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea?
The IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea (CID 3173861) is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea?
The canonical SMILES for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea is CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NC)cc2c1.
What is the InChIKey of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea?
The InChIKey is BTMYORKVTPASDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-4-15-7-10-20-17(11-15)12-18(21(26)24-20)14-25(22(28)23-2)13-16-5-8-19(27-3)9-6-16/h5-12H,4,13-14H2,1-3H3,(H,23,28)(H,24,26).
What are the key properties of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea?
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea has a molecular weight of 395.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea is sourced from PubChem (CID 3173861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).