Tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole
C113H188N20OS3 — CID 157417324
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole
SMILESC.C.C1=CCN=C1.C1=NCc2ncncc21.C1=NCc2ncncc21.C1=Nc2cccnc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1cnccn1.CC(C)(C)c1nc2cccnc2s1.CC(C)(C)c1nncs1.c1c[nH]cn1.c1ccncc1.c1cocn1.c1cscn1
InChIInChI=1S/C10H12N2S.C10H14.C8H12N2.C7H6N2.2C6H5N3.C6H10N2S.C5H5N.8C5H12.C4H5N.C3H4N2.C3H3NO.C3H3NS.2CH4/c1-10(2,3)9-12-7-5-4-6-11-8(7)13-9;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)7-6-9-4-5-10-7;1-2-6-7(8-4-1)3-5-9-6;2*1-5-2-8-4-9-6(5)3-7-1;1-6(2,3)5-8-7-4-9-5;1-2-4-6-5-3-1;8*1-5(2,3)4;1-2-4-5-3-1;3*1-2-5-3-4-1;;/h4-6H,1-3H3;4-8H,1-3H3;4-6H,1-3H3;1-2,4-5H,3H2;2*1-2,4H,3H2;4H,1-3H3;1-5H;8*1-4H3;1-3H,4H2;1-3H,(H,4,5);2*1-3H;2*1H4
InChIKeyBOZSXJUADUAXMS-UHFFFAOYSA-N
MW1939.09 g/mol
LogP33.37
Rot. Bonds
About Tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole
Tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole (PubChem CID 157417324) has the molecular formula C113H188N20OS3 and a molecular weight of 1939.09 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole.
Molecular Properties
| Compound Name | Tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole |
|---|---|
| PubChem CID | 157417324 |
| Molecular Formula | C113H188N20OS3 |
| Molecular Weight | 1939.09 g/mol |
| Exact Mass | 1937.44 |
| IUPAC Name | tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole |
| SMILES | C.C.C1=CCN=C1.C1=NCc2ncncc21.C1=NCc2ncncc21.C1=Nc2cccnc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1cnccn1.CC(C)(C)c1nc2cccnc2s1.CC(C)(C)c1nncs1.c1c[nH]cn1.c1ccncc1.c1cocn1.c1cscn1 |
| InChI | InChI=1S/C10H12N2S.C10H14.C8H12N2.C7H6N2.2C6H5N3.C6H10N2S.C5H5N.8C5H12.C4H5N.C3H4N2.C3H3NO.C3H3NS.2CH4/c1-10(2,3)9-12-7-5-4-6-11-8(7)13-9;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)7-6-9-4-5-10-7;1-2-6-7(8-4-1)3-5-9-6;2*1-5-2-8-4-9-6(5)3-7-1;1-6(2,3)5-8-7-4-9-5;1-2-4-6-5-3-1;8*1-5(2,3)4;1-2-4-5-3-1;3*1-2-5-3-4-1;;/h4-6H,1-3H3;4-8H,1-3H3;4-6H,1-3H3;1-2,4-5H,3H2;2*1-2,4H,3H2;4H,1-3H3;1-5H;8*1-4H3;1-3H,4H2;1-3H,(H,4,5);2*1-3H;2*1H4 |
| InChIKey | BOZSXJUADUAXMS-UHFFFAOYSA-N |
| XLogP | 33.37 |
| TPSA | 271.72 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | |
| Heavy Atoms | 137 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1939.09 |
| LogP ≤ 5 | 33.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of Tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole?
The IUPAC name of Tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole (CID 157417324) is tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole.
What is the SMILES notation for Tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole?
The canonical SMILES for Tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole is C.C.C1=CCN=C1.C1=NCc2ncncc21.C1=NCc2ncncc21.C1=Nc2cccnc2C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1cnccn1.CC(C)(C)c1nc2cccnc2s1.CC(C)(C)c1nncs1.c1c[nH]cn1.c1ccncc1.c1cocn1.c1cscn1.
What is the InChIKey of Tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole?
The InChIKey is BOZSXJUADUAXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S.C10H14.C8H12N2.C7H6N2.2C6H5N3.C6H10N2S.C5H5N.8C5H12.C4H5N.C3H4N2.C3H3NO.C3H3NS.2CH4/c1-10(2,3)9-12-7-5-4-6-11-8(7)13-9;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)7-6-9-4-5-10-7;1-2-6-7(8-4-1)3-5-9-6;2*1-5-2-8-4-9-6(5)3-7-1;1-6(2,3)5-8-7-4-9-5;1-2-4-6-5-3-1;8*1-5(2,3)4;1-2-4-5-3-1;3*1-2-5-3-4-1;;/h4-6H,1-3H3;4-8H,1-3H3;4-6H,1-3H3;1-2,4-5H,3H2;2*1-2,4H,3H2;4H,1-3H3;1-5H;8*1-4H3;1-3H,4H2;1-3H,(H,4,5);2*1-3H;2*1H4.
What are the key properties of Tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole?
Tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole has a molecular weight of 1939.09 g/mol, XLogP of 33.37, 0 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole is sourced from PubChem (CID 157417324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157417324 — identifiers, structure, computed properties (public domain)
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