tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;1,3-thiazole

C111H183N21OS3 — CID 161460015

About tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;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;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;1,3-thiazole (PubChem CID 161460015) has the molecular formula C111H183N21OS3 and a molecular weight of 1924.03 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;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;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;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;1,3-thiazole
• PubChem CID: 161460015
• Molecular Formula: C111H183N21OS3
• Molecular Weight: 1924.03 g/mol
• Exact Mass: 1922.41
• IUPAC Name: tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;1,3-thiazole
• SMILES: C1=CCC=C1.C1=Nc2cccnc2C1.CC.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.CC(C)C.c1c[nH]cn1.c1ccncc1.c1cocn1.c1cscn1.c1ncc2cn[nH]c2n1.c1ncc2cn[nH]c2n1
• InChI: InChI=1S/C10H12N2S.C10H14.C8H12N2.C7H6N2.C6H10N2S.2C5H4N4.C5H5N.C5H6.7C5H12.C4H10.C3H4N2.C3H3NO.C3H3NS.C2H6/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;1-6(2,3)5-8-7-4-9-5;2*1-4-2-8-9-5(4)7-3-6-1;1-2-4-6-5-3-1;1-2-4-5-3-1;7*1-5(2,3)4;1-4(2)3;3*1-2-5-3-4-1;1-2/h4-6H,1-3H3;4-8H,1-3H3;4-6H,1-3H3;1-2,4-5H,3H2;4H,1-3H3;2*1-3H,(H,6,7,8,9);1-5H;1-4H,5H2;7*1-4H3;4H,1-3H3;1-3H,(H,4,5);2*1-3H;1-2H3
• InChIKey: WBRCZYJFKXPTNG-UHFFFAOYSA-N
• XLogP: 33.50
• TPSA: 292.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1924.03
LogP ≤ 5	33.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;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;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;1,3-thiazole (CID 161460015) is tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;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;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;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;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;1,3-thiazole is C1=CCC=C1.C1=Nc2cccnc2C1.CC.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.CC(C)C.c1c[nH]cn1.c1ccncc1.c1cocn1.c1cscn1.c1ncc2cn[nH]c2n1.c1ncc2cn[nH]c2n1.

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;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;1,3-thiazole?

The InChIKey is WBRCZYJFKXPTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S.C10H14.C8H12N2.C7H6N2.C6H10N2S.2C5H4N4.C5H5N.C5H6.7C5H12.C4H10.C3H4N2.C3H3NO.C3H3NS.C2H6/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;1-6(2,3)5-8-7-4-9-5;2*1-4-2-8-9-5(4)7-3-6-1;1-2-4-6-5-3-1;1-2-4-5-3-1;7*1-5(2,3)4;1-4(2)3;3*1-2-5-3-4-1;1-2/h4-6H,1-3H3;4-8H,1-3H3;4-6H,1-3H3;1-2,4-5H,3H2;4H,1-3H3;2*1-3H,(H,6,7,8,9);1-5H;1-4H,5H2;7*1-4H3;4H,1-3H3;1-3H,(H,4,5);2*1-3H;1-2H3.

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;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;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;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;1,3-thiazole has a molecular weight of 1924.03 g/mol, XLogP of 33.50, 0 rotatable bonds, 3 hydrogen bond donors, and 22 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;cyclopenta-1,3-diene;heptakis(2,2-dimethylpropane);ethane;1H-imidazole;2-methylpropane;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;3H-pyrrolo[3,2-b]pyridine;1,3-thiazole is sourced from PubChem (CID 161460015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).