4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane
C70H109Cl2N15O3S2 — CID 159339045
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane
SMILESCCCCc1cscn1.CCCN(CC)CC.CCc1cc(Cl)ncc1C.CCc1ccc(Cl)nc1.CCc1ccc(N)nc1.CCc1ccncn1.CCc1cnc(N)nc1.CCc1cnccn1.CS(C)(=O)=O.Cc1ccc(OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C14H22N2O.C8H10ClN.C7H8ClN.C7H10N2.C7H11NS.C7H17N.C6H9N3.2C6H8N2.C2H6O2S/c1-13-3-5-14(6-4-13)17-12-11-16-9-7-15(2)8-10-16;1-3-7-4-8(9)10-5-6(7)2;2*1-2-6-3-4-7(8)9-5-6;1-2-3-4-7-5-9-6-8-7;1-4-7-8(5-2)6-3;1-2-5-3-8-6(7)9-4-5;1-2-6-5-7-3-4-8-6;1-2-6-3-4-7-5-8-6;1-5(2,3)4/h3-6H,7-12H2,1-2H3;4-5H,3H2,1-2H3;3-5H,2H2,1H3;3-5H,2H2,1H3,(H2,8,9);5-6H,2-4H2,1H3;4-7H2,1-3H3;3-4H,2H2,1H3,(H2,7,8,9);2*3-5H,2H2,1H3;1-2H3
InChIKeyLFXFSDFAKIZLCO-UHFFFAOYSA-N
MW1343.78 g/mol
LogP14.33
Rot. Bonds17
About 4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane
4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane (PubChem CID 159339045) has the molecular formula C70H109Cl2N15O3S2 and a molecular weight of 1343.78 g/mol. Its IUPAC name is 4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane.
Molecular Properties
| Compound Name | 4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane |
|---|---|
| PubChem CID | 159339045 |
| Molecular Formula | C70H109Cl2N15O3S2 |
| Molecular Weight | 1343.78 g/mol |
| Exact Mass | 1341.77 |
| IUPAC Name | 4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane |
| SMILES | CCCCc1cscn1.CCCN(CC)CC.CCc1cc(Cl)ncc1C.CCc1ccc(Cl)nc1.CCc1ccc(N)nc1.CCc1ccncn1.CCc1cnc(N)nc1.CCc1cnccn1.CS(C)(=O)=O.Cc1ccc(OCCN2CCN(C)CC2)cc1 |
| InChI | InChI=1S/C14H22N2O.C8H10ClN.C7H8ClN.C7H10N2.C7H11NS.C7H17N.C6H9N3.2C6H8N2.C2H6O2S/c1-13-3-5-14(6-4-13)17-12-11-16-9-7-15(2)8-10-16;1-3-7-4-8(9)10-5-6(7)2;2*1-2-6-3-4-7(8)9-5-6;1-2-3-4-7-5-9-6-8-7;1-4-7-8(5-2)6-3;1-2-5-3-8-6(7)9-4-5;1-2-6-5-7-3-4-8-6;1-2-6-3-4-7-5-8-6;1-5(2,3)4/h3-6H,7-12H2,1-2H3;4-5H,3H2,1-2H3;3-5H,2H2,1H3;3-5H,2H2,1H3,(H2,8,9);5-6H,2-4H2,1H3;4-7H2,1-3H3;3-4H,2H2,1H3,(H2,7,8,9);2*3-5H,2H2,1H3;1-2H3 |
| InChIKey | LFXFSDFAKIZLCO-UHFFFAOYSA-N |
| XLogP | 14.33 |
| TPSA | 234.03 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 92 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1343.78 |
| LogP ≤ 5 | 14.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane?
The IUPAC name of 4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane (CID 159339045) is 4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane.
What is the SMILES notation for 4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane?
The canonical SMILES for 4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane is CCCCc1cscn1.CCCN(CC)CC.CCc1cc(Cl)ncc1C.CCc1ccc(Cl)nc1.CCc1ccc(N)nc1.CCc1ccncn1.CCc1cnc(N)nc1.CCc1cnccn1.CS(C)(=O)=O.Cc1ccc(OCCN2CCN(C)CC2)cc1.
What is the InChIKey of 4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane?
The InChIKey is LFXFSDFAKIZLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O.C8H10ClN.C7H8ClN.C7H10N2.C7H11NS.C7H17N.C6H9N3.2C6H8N2.C2H6O2S/c1-13-3-5-14(6-4-13)17-12-11-16-9-7-15(2)8-10-16;1-3-7-4-8(9)10-5-6(7)2;2*1-2-6-3-4-7(8)9-5-6;1-2-3-4-7-5-9-6-8-7;1-4-7-8(5-2)6-3;1-2-5-3-8-6(7)9-4-5;1-2-6-5-7-3-4-8-6;1-2-6-3-4-7-5-8-6;1-5(2,3)4/h3-6H,7-12H2,1-2H3;4-5H,3H2,1-2H3;3-5H,2H2,1H3;3-5H,2H2,1H3,(H2,8,9);5-6H,2-4H2,1H3;4-7H2,1-3H3;3-4H,2H2,1H3,(H2,7,8,9);2*3-5H,2H2,1H3;1-2H3.
What are the key properties of 4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane?
4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane has a molecular weight of 1343.78 g/mol, XLogP of 14.33, 17 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,3-thiazole;2-chloro-4-ethyl-5-methylpyridine;2-chloro-5-ethylpyridine;N,N-diethylpropan-1-amine;2-ethylpyrazine;5-ethylpyridin-2-amine;5-ethylpyrimidin-2-amine;4-ethylpyrimidine;1-methyl-4-[2-(4-methylphenoxy)ethyl]piperazine;methylsulfonylmethane is sourced from PubChem (CID 159339045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159339045 — identifiers, structure, computed properties (public domain)
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