1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea

C16H15N3O2S — CID 100592474

IUPAC1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccco2)c2cccnc12
InChIInChI=1S/C16H15N3O2S/c1-20-14-7-6-13(12-5-2-8-17-15(12)14)19-16(22)18-10-11-4-3-9-21-11/h2-9H,10H2,1H3,(H2,18,19,22)
InChIKeyAWRSWDNHMKSCDY-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.32
Rot. Bonds4

About 1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea

1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea (PubChem CID 100592474) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea
PubChem CID100592474
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccco2)c2cccnc12
InChIInChI=1S/C16H15N3O2S/c1-20-14-7-6-13(12-5-2-8-17-15(12)14)19-16(22)18-10-11-4-3-9-21-11/h2-9H,10H2,1H3,(H2,18,19,22)
InChIKeyAWRSWDNHMKSCDY-UHFFFAOYSA-N
XLogP3.32
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.32
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-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 100596129
1-(2-methoxyethyl)-3-(8-methoxyquinolin-5-yl)thiourea
CID 100584118
1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100618098
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-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100689105
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 2954103
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100734726
1-(furan-2-ylmethyl)-3-(2-propoxyphenyl)thiourea
CID 8683725
1-(8-methoxyquinolin-5-yl)-3-[(1R)-1-(2-methylphenyl)ethyl]thiourea
CID 100744577
1-(8-methoxyquinolin-5-yl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea
CID 100773086
1-[1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 133218234
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100747195

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea (CID 100592474) is 1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea is COc1ccc(NC(=S)NCc2ccco2)c2cccnc12.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea?
The InChIKey is AWRSWDNHMKSCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-20-14-7-6-13(12-5-2-8-17-15(12)14)19-16(22)18-10-11-4-3-9-21-11/h2-9H,10H2,1H3,(H2,18,19,22).
What are the key properties of 1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea?
1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea has a molecular weight of 313.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea is sourced from PubChem (CID 100592474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).