1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea

C21H23N3OS2 — CID 100689105

IUPAC1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
SMILESCOc1ccc(NC(=S)NCCCSc2ccc(C)cc2)c2cccnc12
InChIInChI=1S/C21H23N3OS2/c1-15-6-8-16(9-7-15)27-14-4-13-23-21(26)24-18-10-11-19(25-2)20-17(18)5-3-12-22-20/h3,5-12H,4,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyQIZPSNLRLAWZNI-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.02
Rot. Bonds7

About 1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea

1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea (PubChem CID 100689105) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea.

Molecular Properties

Compound Name1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
PubChem CID100689105
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
SMILESCOc1ccc(NC(=S)NCCCSc2ccc(C)cc2)c2cccnc12
InChIInChI=1S/C21H23N3OS2/c1-15-6-8-16(9-7-15)27-14-4-13-23-21(26)24-18-10-11-19(25-2)20-17(18)5-3-12-22-20/h3,5-12H,4,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyQIZPSNLRLAWZNI-UHFFFAOYSA-N
XLogP5.02
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.02
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'}

Analyze 1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[3-(4-methylphenyl)sulfanylpropyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100688978
1-[2-(2-chlorophenoxy)ethyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100750159
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-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100773012
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100733406
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100747914
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100734726
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100747195
1-[1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 133218234

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea?
The IUPAC name of 1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea (CID 100689105) is 1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea.
What is the SMILES notation for 1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea?
The canonical SMILES for 1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea is COc1ccc(NC(=S)NCCCSc2ccc(C)cc2)c2cccnc12.
What is the InChIKey of 1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea?
The InChIKey is QIZPSNLRLAWZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-15-6-8-16(9-7-15)27-14-4-13-23-21(26)24-18-10-11-19(25-2)20-17(18)5-3-12-22-20/h3,5-12H,4,13-14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea?
1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea has a molecular weight of 397.57 g/mol, XLogP of 5.02, 7 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-[3-(4-methylphenyl)sulfanylpropyl]thiourea is sourced from PubChem (CID 100689105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).