2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole

C61H89N13OS3 — CID 159756568

About 2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole

2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole (PubChem CID 159756568) has the molecular formula C61H89N13OS3 and a molecular weight of 1116.67 g/mol. Its IUPAC name is 2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole
• PubChem CID: 159756568
• Molecular Formula: C61H89N13OS3
• Molecular Weight: 1116.67 g/mol
• Exact Mass: 1115.65
• IUPAC Name: 2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole
• SMILES: CC(C)c1cccnc1.CC(C)c1ccnnc1.CC(C)c1cn[nH]c1.CC(C)c1cncnc1.CC(C)c1cncs1.CC(C)c1cnn(C)c1.CC(C)c1cnoc1.CC(C)c1cnsc1.[C-]#[N+]c1ccc(C(C)C)s1
• InChI: InChI=1S/C8H9NS.C8H11N.C7H12N2.2C7H10N2.C6H10N2.C6H9NO.2C6H9NS/c1-6(2)7-4-5-8(9-3)10-7;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-8-9(3)5-7;1-6(2)7-3-8-5-9-4-7;1-6(2)7-3-4-8-9-5-7;2*1-5(2)6-3-7-8-4-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6/h4-6H,1-2H3;3-7H,1-2H3;4-6H,1-3H3;2*3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3*3-5H,1-2H3
• InChIKey: NEIMADCAZMVMMO-UHFFFAOYSA-N
• XLogP: 18.23
• TPSA: 167.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.67
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole?

The IUPAC name of 2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole (CID 159756568) is 2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole.

What is the SMILES notation for 2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole?

The canonical SMILES for 2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole is CC(C)c1cccnc1.CC(C)c1ccnnc1.CC(C)c1cn[nH]c1.CC(C)c1cncnc1.CC(C)c1cncs1.CC(C)c1cnn(C)c1.CC(C)c1cnoc1.CC(C)c1cnsc1.[C-]#[N+]c1ccc(C(C)C)s1.

What is the InChIKey of 2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole?

The InChIKey is NEIMADCAZMVMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS.C8H11N.C7H12N2.2C7H10N2.C6H10N2.C6H9NO.2C6H9NS/c1-6(2)7-4-5-8(9-3)10-7;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-8-9(3)5-7;1-6(2)7-3-8-5-9-4-7;1-6(2)7-3-4-8-9-5-7;2*1-5(2)6-3-7-8-4-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6/h4-6H,1-2H3;3-7H,1-2H3;4-6H,1-3H3;2*3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3*3-5H,1-2H3.

What are the key properties of 2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole?

2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole has a molecular weight of 1116.67 g/mol, XLogP of 18.23, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-isocyano-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 159756568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).