About 1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea
1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea (PubChem CID 102495465) has the molecular formula C21H31N11S2
and a molecular weight of 501.69 g/mol. Its IUPAC name is 1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea.
Molecular Properties
| Compound Name | 1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea |
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| PubChem CID | 102495465 |
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| Molecular Formula | C21H31N11S2 |
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| Molecular Weight | 501.69 g/mol |
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| Exact Mass | 501.22 |
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| IUPAC Name | 1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea |
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| SMILES | CCCCNC(=S)NCc1cn(-c2cccc(-n3cc(CNC(=S)NCCCC)nn3)n2)nn1 |
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| InChI | InChI=1S/C21H31N11S2/c1-3-5-10-22-20(33)24-12-16-14-31(29-27-16)18-8-7-9-19(26-18)32-15-17(28-30-32)13-25-21(34)23-11-6-4-2/h7-9,14-15H,3-6,10-13H2,1-2H3,(H2,22,24,33)(H2,23,25,34) |
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| InChIKey | FCQMPLDDCHRSFN-UHFFFAOYSA-N |
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| XLogP | 1.77 |
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| TPSA | 122.43 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.69 |
| LogP ≤ 5 | 1.77 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea?
The IUPAC name of 1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea (CID 102495465) is 1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea.
What is the SMILES notation for 1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea?
The canonical SMILES for 1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea is CCCCNC(=S)NCc1cn(-c2cccc(-n3cc(CNC(=S)NCCCC)nn3)n2)nn1.
What is the InChIKey of 1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea?
The InChIKey is FCQMPLDDCHRSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N11S2/c1-3-5-10-22-20(33)24-12-16-14-31(29-27-16)18-8-7-9-19(26-18)32-15-17(28-30-32)13-25-21(34)23-11-6-4-2/h7-9,14-15H,3-6,10-13H2,1-2H3,(H2,22,24,33)(H2,23,25,34).
What are the key properties of 1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea?
1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea has a molecular weight of 501.69 g/mol, XLogP of 1.77, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[1-[6-[4-[(butylcarbamothioylamino)methyl]triazol-1-yl]-2-pyridinyl]triazol-4-yl]methyl]thiourea is sourced from PubChem (CID 102495465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).