About 3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (PubChem CID 46373099) has the molecular formula C28H39ClN4O2S
and a molecular weight of 531.17 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.
Molecular Properties
| Compound Name | 3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea |
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| PubChem CID | 46373099 |
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| Molecular Formula | C28H39ClN4O2S |
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| Molecular Weight | 531.17 g/mol |
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| Exact Mass | 530.25 |
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| IUPAC Name | 3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea |
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| SMILES | CCCN1CCCc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccc(OC)c(Cl)c3)ccc21 |
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| InChI | InChI=1S/C28H39ClN4O2S/c1-3-11-32-13-4-6-23-19-22(7-9-26(23)32)21-33(14-5-12-31-15-17-35-18-16-31)28(36)30-24-8-10-27(34-2)25(29)20-24/h7-10,19-20H,3-6,11-18,21H2,1-2H3,(H,30,36) |
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| InChIKey | QDMFETNTGMTUKA-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 40.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.17 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (CID 46373099) is 3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is CCCN1CCCc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccc(OC)c(Cl)c3)ccc21.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The InChIKey is QDMFETNTGMTUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN4O2S/c1-3-11-32-13-4-6-23-19-22(7-9-26(23)32)21-33(14-5-12-31-15-17-35-18-16-31)28(36)30-24-8-10-27(34-2)25(29)20-24/h7-10,19-20H,3-6,11-18,21H2,1-2H3,(H,30,36).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea has a molecular weight of 531.17 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is sourced from PubChem (CID 46373099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).