1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea

C17H16N4OS — CID 100596129

IUPAC1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2cccnc2)c2cccnc12
InChIInChI=1S/C17H16N4OS/c1-22-15-7-6-14(13-5-3-9-19-16(13)15)21-17(23)20-11-12-4-2-8-18-10-12/h2-10H,11H2,1H3,(H2,20,21,23)
InChIKeyFOJISIURZIROSW-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.12
Rot. Bonds4

About 1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea

1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 100596129) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID100596129
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2cccnc2)c2cccnc12
InChIInChI=1S/C17H16N4OS/c1-22-15-7-6-14(13-5-3-9-19-16(13)15)21-17(23)20-11-12-4-2-8-18-10-12/h2-10H,11H2,1H3,(H2,20,21,23)
InChIKeyFOJISIURZIROSW-UHFFFAOYSA-N
XLogP3.12
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.12
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-methoxyethyl)-3-(8-methoxyquinolin-5-yl)thiourea
CID 100584118
1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea
CID 100592474
1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100618098
1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 763140
1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100750159
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100734726
1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100689105
1-(8-methoxyquinolin-5-yl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea
CID 100773086
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100761155
1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea
CID 100744577
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
N-(8-methoxyquinolin-5-yl)-3-methylbutanamide
CID 26823099

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea (CID 100596129) is 1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea is COc1ccc(NC(=S)NCc2cccnc2)c2cccnc12.
What is the InChIKey of 1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is FOJISIURZIROSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-22-15-7-6-14(13-5-3-9-19-16(13)15)21-17(23)20-11-12-4-2-8-18-10-12/h2-10H,11H2,1H3,(H2,20,21,23).
What are the key properties of 1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea?
1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 324.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 100596129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).