1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C22H25FN4O2S — CID 1138315

IUPAC1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccc(F)cc3)cc2c1
InChIInChI=1S/C22H25FN4O2S/c1-26(2)10-11-27(22(30)24-18-6-4-17(23)5-7-18)14-16-12-15-13-19(29-3)8-9-20(15)25-21(16)28/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,30)(H,25,28)
InChIKeyCRKVNIRYYVSXHK-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.44
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1138315) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1138315
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccc(F)cc3)cc2c1
InChIInChI=1S/C22H25FN4O2S/c1-26(2)10-11-27(22(30)24-18-6-4-17(23)5-7-18)14-16-12-15-13-19(29-3)8-9-20(15)25-21(16)28/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,30)(H,25,28)
InChIKeyCRKVNIRYYVSXHK-UHFFFAOYSA-N
XLogP3.44
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.44
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]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 1138312
3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173921
1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138234
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1137939
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137547
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134226
1-[2-(dimethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1166152
1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3174059
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300
1-[3-(dimethylamino)propyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 655825
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141215
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-phenylthiourea
CID 1150024

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1138315) is 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is COc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccc(F)cc3)cc2c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is CRKVNIRYYVSXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-26(2)10-11-27(22(30)24-18-6-4-17(23)5-7-18)14-16-12-15-13-19(29-3)8-9-20(15)25-21(16)28/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,30)(H,25,28).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 428.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1138315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).