1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea

C16H22N4OS — CID 100618098

IUPAC1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCOc1ccc(NC(=S)NCCCN(C)C)c2cccnc12
InChIInChI=1S/C16H22N4OS/c1-20(2)11-5-10-18-16(22)19-13-7-8-14(21-3)15-12(13)6-4-9-17-15/h4,6-9H,5,10-11H2,1-3H3,(H2,18,19,22)
InChIKeyLYLROMOXTYLXSU-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.48
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea

1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea (PubChem CID 100618098) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
PubChem CID100618098
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
SMILESCOc1ccc(NC(=S)NCCCN(C)C)c2cccnc12
InChIInChI=1S/C16H22N4OS/c1-20(2)11-5-10-18-16(22)19-13-7-8-14(21-3)15-12(13)6-4-9-17-15/h4,6-9H,5,10-11H2,1-3H3,(H2,18,19,22)
InChIKeyLYLROMOXTYLXSU-UHFFFAOYSA-N
XLogP2.48
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.48
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-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100689105
1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 100596129
1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100750159
1-(furan-2-ylmethyl)-3-(8-methoxyquinolin-5-yl)thiourea
CID 100592474
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100734726
2-ethyl-N-(8-methoxyquinolin-5-yl)butanamide
CID 26823136
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
4-methoxy-N-(8-methoxyquinolin-5-yl)butanamide
CID 47383104
N-(8-methoxyquinolin-5-yl)-3-methylbutanamide
CID 26823099
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100733406

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea (CID 100618098) is 1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea is COc1ccc(NC(=S)NCCCN(C)C)c2cccnc12.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea?
The InChIKey is LYLROMOXTYLXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-20(2)11-5-10-18-16(22)19-13-7-8-14(21-3)15-12(13)6-4-9-17-15/h4,6-9H,5,10-11H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea?
1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea has a molecular weight of 318.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-(8-methoxyquinolin-5-yl)thiourea is sourced from PubChem (CID 100618098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).