6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane

C179H239N13O8S4 — CID 159723007

About 6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane

6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane (PubChem CID 159723007) has the molecular formula C179H239N13O8S4 and a molecular weight of 2829.23 g/mol. Its IUPAC name is 6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane.

Molecular Properties

• Compound Name: 6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane
• PubChem CID: 159723007
• Molecular Formula: C179H239N13O8S4
• Molecular Weight: 2829.23 g/mol
• Exact Mass: 2826.76
• IUPAC Name: 6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane
• SMILES: C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CC=C2.CC(C)(C)c1ccc2c(c1)CC=N2.CC(C)(C)c1ccc2cc(C(N)=O)ccc2c1.CC(C)(C)c1ccc2ccc(Cc3n[nH]c(=S)s3)cc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2ccsc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ocnc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)n1ccc2ccccc21.COc1cc(C(C)(C)C)cc2c1CNC(=O)N2c1ccccc1.COc1cc(C(C)(C)C)cc2c1OCC(=O)C2
• InChI: InChI=1S/C19H22N2O2.C17H18N2S2.C15H17NO.C14H18O3.C13H16.2C12H15N.C12H14O.C12H14S.2C11H14N2.C11H13NO.C11H13NS.9CH4/c1-19(2,3)13-10-16-15(17(11-13)23-4)12-20-18(22)21(16)14-8-6-5-7-9-14;1-17(2,3)14-7-6-12-5-4-11(8-13(12)10-14)9-15-18-19-16(20)21-15;1-15(2,3)13-7-6-10-8-12(14(16)17)5-4-11(10)9-13;1-14(2,3)10-5-9-6-11(15)8-17-13(9)12(7-10)16-4;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;2*1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;;;;;;;;;/h5-11H,12H2,1-4H3,(H,20,22);4-8,10H,9H2,1-3H3,(H,19,20);4-9H,1-3H3,(H2,16,17);5,7H,6,8H2,1-4H3;4-5,7-9H,6H2,1-3H3;4-5,7-8H,6H2,1-3H3;4-9H,1-3H3;2*4-8H,1-3H3;2*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;9*1H4
• InChIKey: NAGVEQQQLSXKSP-UHFFFAOYSA-N
• XLogP: 51.62
• TPSA: 275.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2829.23
LogP ≤ 5	51.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane?

The IUPAC name of 6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane (CID 159723007) is 6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane.

What is the SMILES notation for 6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane?

The canonical SMILES for 6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane is C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CC=C2.CC(C)(C)c1ccc2c(c1)CC=N2.CC(C)(C)c1ccc2cc(C(N)=O)ccc2c1.CC(C)(C)c1ccc2ccc(Cc3n[nH]c(=S)s3)cc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2ccsc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ocnc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)n1ccc2ccccc21.COc1cc(C(C)(C)C)cc2c1CNC(=O)N2c1ccccc1.COc1cc(C(C)(C)C)cc2c1OCC(=O)C2.

What is the InChIKey of 6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane?

The InChIKey is NAGVEQQQLSXKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C17H18N2S2.C15H17NO.C14H18O3.C13H16.2C12H15N.C12H14O.C12H14S.2C11H14N2.C11H13NO.C11H13NS.9CH4/c1-19(2,3)13-10-16-15(17(11-13)23-4)12-20-18(22)21(16)14-8-6-5-7-9-14;1-17(2,3)14-7-6-12-5-4-11(8-13(12)10-14)9-15-18-19-16(20)21-15;1-15(2,3)13-7-6-10-8-12(14(16)17)5-4-11(10)9-13;1-14(2,3)10-5-9-6-11(15)8-17-13(9)12(7-10)16-4;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;2*1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;;;;;;;;;/h5-11H,12H2,1-4H3,(H,20,22);4-8,10H,9H2,1-3H3,(H,19,20);4-9H,1-3H3,(H2,16,17);5,7H,6,8H2,1-4H3;4-5,7-9H,6H2,1-3H3;4-5,7-8H,6H2,1-3H3;4-9H,1-3H3;2*4-8H,1-3H3;2*4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;9*1H4.

What are the key properties of 6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane?

6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane has a molecular weight of 2829.23 g/mol, XLogP of 51.62, 6 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-1H-benzimidazole;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indene;1-tert-butylindole;5-tert-butyl-3H-indole;6-tert-butyl-8-methoxy-4H-chromen-3-one;7-tert-butyl-5-methoxy-1-phenyl-3,4-dihydroquinazolin-2-one;6-tert-butylnaphthalene-2-carboxamide;5-[(7-tert-butylnaphthalen-2-yl)methyl]-3H-1,3,4-thiadiazole-2-thione;methane is sourced from PubChem (CID 159723007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).