About 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea (PubChem CID 139233078) has the molecular formula C27H21N5OS3
and a molecular weight of 527.70 g/mol. Its IUPAC name is 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea.
Molecular Properties
| Compound Name | 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea |
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| PubChem CID | 139233078 |
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| Molecular Formula | C27H21N5OS3 |
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| Molecular Weight | 527.70 g/mol |
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| Exact Mass | 527.09 |
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| IUPAC Name | 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea |
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| SMILES | N#Cc1c(SCC(=O)NNC(=S)Nc2ccccc2)nc2c(c1-c1cccs1)CCc1ccccc1-2 |
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| InChI | InChI=1S/C27H21N5OS3/c28-15-21-24(22-11-6-14-35-22)20-13-12-17-7-4-5-10-19(17)25(20)30-26(21)36-16-23(33)31-32-27(34)29-18-8-2-1-3-9-18/h1-11,14H,12-13,16H2,(H,31,33)(H2,29,32,34) |
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| InChIKey | QQQBXIOZENPIRR-UHFFFAOYSA-N |
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| XLogP | 5.56 |
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| TPSA | 89.84 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 527.70 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea (CID 139233078) is 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea is N#Cc1c(SCC(=O)NNC(=S)Nc2ccccc2)nc2c(c1-c1cccs1)CCc1ccccc1-2.
What is the InChIKey of 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
The InChIKey is QQQBXIOZENPIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5OS3/c28-15-21-24(22-11-6-14-35-22)20-13-12-17-7-4-5-10-19(17)25(20)30-26(21)36-16-23(33)31-32-27(34)29-18-8-2-1-3-9-18/h1-11,14H,12-13,16H2,(H,31,33)(H2,29,32,34).
What are the key properties of 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea has a molecular weight of 527.70 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 139233078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).