1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea

C19H18ClN3O2S — CID 100750159

IUPAC1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCOc1ccc(NC(=S)NCCOc2ccccc2Cl)c2cccnc12
InChIInChI=1S/C19H18ClN3O2S/c1-24-17-9-8-15(13-5-4-10-21-18(13)17)23-19(26)22-11-12-25-16-7-3-2-6-14(16)20/h2-10H,11-12H2,1H3,(H2,22,23,26)
InChIKeyYWYGZENNWXESFK-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.26
Rot. Bonds6

About 1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea

1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea (PubChem CID 100750159) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea
PubChem CID100750159
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCOc1ccc(NC(=S)NCCOc2ccccc2Cl)c2cccnc12
InChIInChI=1S/C19H18ClN3O2S/c1-24-17-9-8-15(13-5-4-10-21-18(13)17)23-19(26)22-11-12-25-16-7-3-2-6-14(16)20/h2-10H,11-12H2,1H3,(H2,22,23,26)
InChIKeyYWYGZENNWXESFK-UHFFFAOYSA-N
XLogP4.26
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.26
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-methoxyethyl)-3-(8-methoxyquinolin-5-yl)thiourea
CID 100584118
1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100618098
1-[2-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100749820
1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 100596129
1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea
CID 100592474
1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100689105
1-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
2-(3,4-dichlorophenyl)-N-(8-methoxyquinolin-5-yl)acetamide
CID 60575303
1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 100749748
1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea
CID 100744577
2-butoxy-N-(8-methoxyquinolin-5-yl)benzamide
CID 26823129
1-(8-methoxyquinolin-5-yl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea
CID 100773086

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea (CID 100750159) is 1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea is COc1ccc(NC(=S)NCCOc2ccccc2Cl)c2cccnc12.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The InChIKey is YWYGZENNWXESFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-24-17-9-8-15(13-5-4-10-21-18(13)17)23-19(26)22-11-12-25-16-7-3-2-6-14(16)20/h2-10H,11-12H2,1H3,(H2,22,23,26).
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea?
1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea has a molecular weight of 387.89 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea is sourced from PubChem (CID 100750159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).